NPASS drugs

Drug Information

Drug ID:	NPD7948
Drug Name:	Cyt-1010, Cytogel
Molecular Formula:	C35H40N6O5
Canonical SMILES:	Oc1ccc(cc1)C[C@@H](C(=N[C@@H]1CCCCN=C([C@@H](N=C([C@@H](N=C1O)Cc1c[nH]c2c1cccc2)O)Cc1ccccc1)O)O)N
Standard InCHI:	InChI=1S/C35H40N6O5/c36-27(18-23-13-15-25(42)16-14-23)32(43)39-29-12-6-7-17-37-33(44)30(19-22-8-2-1-3-9-22)40-35(46)31(41-34(29)45)20-24-21-38-28-11-5-4-10-26(24)28/h1-5,8-11,13-16,21,27,29-31,38,42H,6-7,12,17-20,36H2,(H,37,44)(H,39,43)(H,40,46)(H,41,45)/t27-,29+,30-,31-/m0/s1
Standard InCHIKey:	CFVGCGXJRNVTFP-LYXINOJLSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7948

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	394
0.1-0.2	1990
0.2-0.3	10280
0.3-0.4	7304
0.4-0.5	7018
0.5-0.6	2099
0.6-0.7	1102
0.7-0.8	618
0.8-0.85	69
0.85-0.9	15
0.9-0.95	1
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9218	NPC99666
High Similarity	0.8901	NPC324149
High Similarity	0.8889	NPC46580
High Similarity	0.8778	NPC314002
High Similarity	0.8771	NPC220765
High Similarity	0.8729	NPC171171
High Similarity	0.8722	NPC204717
High Similarity	0.871	NPC77555
High Similarity	0.8593	NPC473317
High Similarity	0.8586	NPC475070
High Similarity	0.8586	NPC470500
High Similarity	0.8571	NPC326363
High Similarity	0.8547	NPC184964
High Similarity	0.8547	NPC96890
High Similarity	0.8523	NPC63751
High Similarity	0.8511	NPC156704
Intermediate Similarity	0.8466	NPC160105
Intermediate Similarity	0.8465	NPC125597
Intermediate Similarity	0.8462	NPC5145
Intermediate Similarity	0.8444	NPC59269
Intermediate Similarity	0.8426	NPC266931
Intermediate Similarity	0.8424	NPC319232
Intermediate Similarity	0.8424	NPC24370
Intermediate Similarity	0.8406	NPC325976
Intermediate Similarity	0.838	NPC314603
Intermediate Similarity	0.8377	NPC315491
Intermediate Similarity	0.8377	NPC45459
Intermediate Similarity	0.836	NPC242209
Intermediate Similarity	0.8297	NPC72980
Intermediate Similarity	0.8258	NPC474561
Intermediate Similarity	0.8258	NPC49954
Intermediate Similarity	0.8254	NPC307963
Intermediate Similarity	0.8241	NPC477610
Intermediate Similarity	0.8239	NPC131718
Intermediate Similarity	0.8239	NPC279918
Intermediate Similarity	0.8211	NPC326634
Intermediate Similarity	0.8209	NPC476041
Intermediate Similarity	0.8209	NPC304926
Intermediate Similarity	0.8205	NPC285558
Intermediate Similarity	0.8196	NPC193761
Intermediate Similarity	0.8192	NPC282231
Intermediate Similarity	0.8182	NPC323752
Intermediate Similarity	0.8177	NPC192315
Intermediate Similarity	0.8172	NPC15102
Intermediate Similarity	0.8172	NPC94943
Intermediate Similarity	0.8168	NPC264285
Intermediate Similarity	0.8158	NPC106937
Intermediate Similarity	0.8138	NPC32771
Intermediate Similarity	0.8135	NPC476167
Intermediate Similarity	0.8128	NPC193267
Intermediate Similarity	0.8128	NPC213530
Intermediate Similarity	0.8118	NPC190007
Intermediate Similarity	0.8114	NPC211572
Intermediate Similarity	0.8114	NPC75540
Intermediate Similarity	0.8114	NPC212376
Intermediate Similarity	0.8114	NPC70922
Intermediate Similarity	0.8114	NPC80597
Intermediate Similarity	0.8098	NPC42979
Intermediate Similarity	0.8095	NPC76748
Intermediate Similarity	0.8093	NPC213308
Intermediate Similarity	0.809	NPC11464
Intermediate Similarity	0.8087	NPC224764
Intermediate Similarity	0.8079	NPC477609
Intermediate Similarity	0.8077	NPC474409
Intermediate Similarity	0.8073	NPC251090
Intermediate Similarity	0.8065	NPC212535
Intermediate Similarity	0.8057	NPC469765
Intermediate Similarity	0.8057	NPC73952
Intermediate Similarity	0.8057	NPC469786
Intermediate Similarity	0.8057	NPC469763
Intermediate Similarity	0.8057	NPC25008
Intermediate Similarity	0.8057	NPC259644
Intermediate Similarity	0.8057	NPC469760
Intermediate Similarity	0.8056	NPC54988
Intermediate Similarity	0.8053	NPC92111
Intermediate Similarity	0.8045	NPC102423
Intermediate Similarity	0.8045	NPC194640
Intermediate Similarity	0.8045	NPC311276
Intermediate Similarity	0.8042	NPC296527
Intermediate Similarity	0.804	NPC476116
Intermediate Similarity	0.8029	NPC6215
Intermediate Similarity	0.8023	NPC469762
Intermediate Similarity	0.801	NPC16352
Intermediate Similarity	0.8	NPC276657
Intermediate Similarity	0.8	NPC88363
Intermediate Similarity	0.7991	NPC477861
Intermediate Similarity	0.7981	NPC28945
Intermediate Similarity	0.798	NPC74969
Intermediate Similarity	0.798	NPC183407
Intermediate Similarity	0.798	NPC170114
Intermediate Similarity	0.7978	NPC135141
Intermediate Similarity	0.7978	NPC92796
Intermediate Similarity	0.7971	NPC130570
Intermediate Similarity	0.7966	NPC469785
Intermediate Similarity	0.7947	NPC321708
Intermediate Similarity	0.7943	NPC105818
Intermediate Similarity	0.7943	NPC24678
Intermediate Similarity	0.7941	NPC27041
Intermediate Similarity	0.794	NPC88008
Intermediate Similarity	0.7931	NPC470549
Intermediate Similarity	0.7923	NPC470501
Intermediate Similarity	0.7921	NPC316981
Intermediate Similarity	0.791	NPC123976
Intermediate Similarity	0.791	NPC167860
Intermediate Similarity	0.7908	NPC249040
Intermediate Similarity	0.7906	NPC469497
Intermediate Similarity	0.7906	NPC106833
Intermediate Similarity	0.7905	NPC477607
Intermediate Similarity	0.7905	NPC477608
Intermediate Similarity	0.7897	NPC306376
Intermediate Similarity	0.7887	NPC222018
Intermediate Similarity	0.788	NPC313791
Intermediate Similarity	0.7879	NPC223427
Intermediate Similarity	0.7877	NPC230869
Intermediate Similarity	0.7874	NPC470502
Intermediate Similarity	0.7873	NPC153400
Intermediate Similarity	0.7872	NPC48938
Intermediate Similarity	0.7868	NPC232727
Intermediate Similarity	0.7861	NPC300688
Intermediate Similarity	0.7853	NPC246700
Intermediate Similarity	0.7853	NPC128751
Intermediate Similarity	0.785	NPC295228
Intermediate Similarity	0.785	NPC183777
Intermediate Similarity	0.785	NPC323927
Intermediate Similarity	0.7849	NPC151939
Intermediate Similarity	0.7849	NPC248454
Intermediate Similarity	0.7846	NPC70956
Intermediate Similarity	0.7846	NPC153042
Intermediate Similarity	0.7846	NPC243834
Intermediate Similarity	0.783	NPC476451
Intermediate Similarity	0.7816	NPC159856
Intermediate Similarity	0.7814	NPC201700
Intermediate Similarity	0.7814	NPC184225
Intermediate Similarity	0.7812	NPC95783
Intermediate Similarity	0.7811	NPC477111
Intermediate Similarity	0.78	NPC477113
Intermediate Similarity	0.7799	NPC167908
Intermediate Similarity	0.7799	NPC470503
Intermediate Similarity	0.7789	NPC475774
Intermediate Similarity	0.7789	NPC53144
Intermediate Similarity	0.7784	NPC329541
Intermediate Similarity	0.7783	NPC208284
Intermediate Similarity	0.7766	NPC271792
Intermediate Similarity	0.7765	NPC141353
Intermediate Similarity	0.776	NPC213629
Intermediate Similarity	0.7756	NPC478157
Intermediate Similarity	0.7755	NPC74153
Intermediate Similarity	0.7755	NPC227582
Intermediate Similarity	0.7749	NPC235684
Intermediate Similarity	0.7749	NPC94752
Intermediate Similarity	0.7747	NPC40779
Intermediate Similarity	0.7745	NPC471603
Intermediate Similarity	0.7745	NPC128084
Intermediate Similarity	0.7745	NPC294620
Intermediate Similarity	0.7742	NPC110500
Intermediate Similarity	0.7742	NPC203468
Intermediate Similarity	0.7742	NPC149155
Intermediate Similarity	0.7739	NPC475085
Intermediate Similarity	0.7739	NPC476874
Intermediate Similarity	0.7739	NPC291535
Intermediate Similarity	0.7739	NPC475112
Intermediate Similarity	0.7727	NPC176538
Intermediate Similarity	0.7727	NPC252338
Intermediate Similarity	0.7725	NPC214142
Intermediate Similarity	0.7725	NPC233936
Intermediate Similarity	0.7725	NPC214980
Intermediate Similarity	0.7723	NPC171787
Intermediate Similarity	0.7723	NPC314957
Intermediate Similarity	0.7716	NPC265576
Intermediate Similarity	0.7714	NPC314372
Intermediate Similarity	0.7713	NPC283219
Intermediate Similarity	0.7711	NPC175602
Intermediate Similarity	0.7705	NPC471178
Intermediate Similarity	0.7704	NPC13880
Intermediate Similarity	0.7701	NPC267885
Intermediate Similarity	0.77	NPC476098
Intermediate Similarity	0.7696	NPC11408
Intermediate Similarity	0.7696	NPC41679
Intermediate Similarity	0.7689	NPC124920
Intermediate Similarity	0.7689	NPC34580
Intermediate Similarity	0.7689	NPC261251
Intermediate Similarity	0.7689	NPC118559
Intermediate Similarity	0.7689	NPC304307
Intermediate Similarity	0.7684	NPC163055
Intermediate Similarity	0.7679	NPC314882
Intermediate Similarity	0.7676	NPC314940
Intermediate Similarity	0.7676	NPC473764
Intermediate Similarity	0.7667	NPC285469
Intermediate Similarity	0.7667	NPC162748
Intermediate Similarity	0.7667	NPC280272
Intermediate Similarity	0.7659	NPC219087
Intermediate Similarity	0.7653	NPC276517
Intermediate Similarity	0.7653	NPC100547
Intermediate Similarity	0.7653	NPC133366
Intermediate Similarity	0.765	NPC211813
Intermediate Similarity	0.765	NPC285343
Intermediate Similarity	0.765	NPC470678
Intermediate Similarity	0.765	NPC15801
Intermediate Similarity	0.7644	NPC84478
Intermediate Similarity	0.7638	NPC23420

Drug Structure

NPD7948 OpenBabel08211712032D 54 58 0 0 1 0 0 0 0 0999 V2000 -1.6711 2.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 3.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 1.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3068 -1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 -2.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -3.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 2.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 1.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 -3.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 -4.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -2.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -4.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 -1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -4.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 -3.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -3.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 -3.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 -5.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9686 -3.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -3.8705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9670 0.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0772 -1.6157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0420 -5.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -3.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -5.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 -0.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -3.8590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -4.8451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -2.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 -3.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -6.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -4.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 -0.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -5.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -6.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -4.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 -2.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -7.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 1.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -5.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 26 2 0 0 0 0 11 28 2 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 27 18 1 6 0 0 0 27 32 1 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 34 1 0 0 0 0 29 39 1 1 0 0 0 30 19 1 1 0 0 0 30 33 1 0 0 0 0 30 40 1 0 0 0 0 31 20 1 1 0 0 0 31 35 1 0 0 0 0 31 41 1 0 0 0 0 32 39 2 3 0 0 0 32 43 1 0 0 0 0 33 37 2 3 0 0 0 33 44 1 0 0 0 0 34 41 2 3 0 0 0 34 45 1 0 0 0 0 35 40 2 3 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 36 48 1 0 0 0 0 38 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 46 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001948
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	624.31
ALogP	-3.4748
MLogP	4.1
XLogP	6.001
HDA	10
HBD	7
Rotatable Bonds	14
TPSA	192.4
RO5 Violation	2