NPASS drugs

Drug Information

Drug ID:	NPD6555
Drug Name:
Molecular Formula:	C26H28N4O
Canonical SMILES:	CC#Cc1cncc(c1)c1ccc2c(c1)C1(N=C(C(=N1)C)N)C1(C2)CCC(CC1)OC
Standard InCHI:	InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)
Standard InCHIKey:	WKDNQONLGXOZRG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6555

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	340
0.1-0.2	1552
0.2-0.3	9179
0.3-0.4	14591
0.4-0.5	2903
0.5-0.6	1538
0.6-0.7	776
0.7-0.8	11
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.7322	NPC151939
Intermediate Similarity	0.7243	NPC300688
Intermediate Similarity	0.7211	NPC95783
Intermediate Similarity	0.7175	NPC129721
Intermediate Similarity	0.7127	NPC98187
Intermediate Similarity	0.7088	NPC201700
Intermediate Similarity	0.7065	NPC97525
Intermediate Similarity	0.7017	NPC311276
Intermediate Similarity	0.7005	NPC6093
Intermediate Similarity	0.7	NPC163421
Intermediate Similarity	0.7	NPC188387
Remote Similarity	0.6984	NPC19679
Remote Similarity	0.6978	NPC477975
Remote Similarity	0.6954	NPC86288
Remote Similarity	0.6947	NPC165201
Remote Similarity	0.6943	NPC3715
Remote Similarity	0.6923	NPC194640
Remote Similarity	0.6906	NPC81229
Remote Similarity	0.6906	NPC255229
Remote Similarity	0.6906	NPC44773
Remote Similarity	0.6906	NPC215584
Remote Similarity	0.6889	NPC286427
Remote Similarity	0.6878	NPC198339
Remote Similarity	0.6851	NPC80681
Remote Similarity	0.6851	NPC56765
Remote Similarity	0.6851	NPC41257
Remote Similarity	0.6845	NPC101165
Remote Similarity	0.6845	NPC324611
Remote Similarity	0.6842	NPC314102
Remote Similarity	0.6842	NPC302191
Remote Similarity	0.6842	NPC251722
Remote Similarity	0.6839	NPC119700
Remote Similarity	0.6833	NPC469785
Remote Similarity	0.6833	NPC51054
Remote Similarity	0.6831	NPC469813
Remote Similarity	0.6831	NPC78375
Remote Similarity	0.6831	NPC476446
Remote Similarity	0.6816	NPC259644
Remote Similarity	0.6816	NPC469763
Remote Similarity	0.6816	NPC469765
Remote Similarity	0.6816	NPC25008
Remote Similarity	0.6816	NPC469760
Remote Similarity	0.6816	NPC73952
Remote Similarity	0.6816	NPC138842
Remote Similarity	0.6816	NPC469786
Remote Similarity	0.6807	NPC471311
Remote Similarity	0.6807	NPC471313
Remote Similarity	0.6802	NPC169433
Remote Similarity	0.6796	NPC469762
Remote Similarity	0.6786	NPC282398
Remote Similarity	0.678	NPC477974
Remote Similarity	0.6778	NPC80597
Remote Similarity	0.6778	NPC211572
Remote Similarity	0.6778	NPC70922
Remote Similarity	0.6778	NPC75540
Remote Similarity	0.6778	NPC212376
Remote Similarity	0.677	NPC91958
Remote Similarity	0.677	NPC143603
Remote Similarity	0.6768	NPC231342
Remote Similarity	0.6766	NPC89490
Remote Similarity	0.6755	NPC189812
Remote Similarity	0.6755	NPC329688
Remote Similarity	0.6755	NPC139763
Remote Similarity	0.675	NPC287437
Remote Similarity	0.6747	NPC202957
Remote Similarity	0.6747	NPC169625
Remote Similarity	0.6746	NPC256893
Remote Similarity	0.6739	NPC265100
Remote Similarity	0.6739	NPC90723
Remote Similarity	0.6739	NPC40779
Remote Similarity	0.6737	NPC141377
Remote Similarity	0.6734	NPC229332
Remote Similarity	0.6726	NPC475105
Remote Similarity	0.6726	NPC475090
Remote Similarity	0.6726	NPC329896
Remote Similarity	0.672	NPC63751
Remote Similarity	0.6718	NPC34271
Remote Similarity	0.6716	NPC470279
Remote Similarity	0.67	NPC477041
Remote Similarity	0.67	NPC477044
Remote Similarity	0.6685	NPC207726
Remote Similarity	0.6684	NPC59269
Remote Similarity	0.6683	NPC300183
Remote Similarity	0.6667	NPC278366
Remote Similarity	0.6667	NPC37423
Remote Similarity	0.6667	NPC160105
Remote Similarity	0.6667	NPC104483
Remote Similarity	0.6667	NPC251936
Remote Similarity	0.6667	NPC318065
Remote Similarity	0.6667	NPC49954
Remote Similarity	0.6667	NPC127730
Remote Similarity	0.6667	NPC474561
Remote Similarity	0.6667	NPC329541
Remote Similarity	0.6667	NPC275305
Remote Similarity	0.6667	NPC477045
Remote Similarity	0.6667	NPC230869
Remote Similarity	0.6667	NPC206819
Remote Similarity	0.6649	NPC469541
Remote Similarity	0.6649	NPC215795
Remote Similarity	0.6649	NPC176199
Remote Similarity	0.6649	NPC213468
Remote Similarity	0.6649	NPC248462
Remote Similarity	0.6647	NPC471322
Remote Similarity	0.6635	NPC208284
Remote Similarity	0.6633	NPC195239
Remote Similarity	0.6633	NPC157828
Remote Similarity	0.6632	NPC150048
Remote Similarity	0.6632	NPC203754
Remote Similarity	0.6631	NPC154293
Remote Similarity	0.6618	NPC98715
Remote Similarity	0.6616	NPC133140
Remote Similarity	0.6616	NPC195268
Remote Similarity	0.6613	NPC85918
Remote Similarity	0.6613	NPC470508
Remote Similarity	0.6611	NPC33421
Remote Similarity	0.66	NPC11445
Remote Similarity	0.6599	NPC206967
Remote Similarity	0.6597	NPC68354
Remote Similarity	0.6596	NPC194411
Remote Similarity	0.6595	NPC282231
Remote Similarity	0.6588	NPC203614
Remote Similarity	0.6588	NPC204491
Remote Similarity	0.6583	NPC474177
Remote Similarity	0.6582	NPC317030
Remote Similarity	0.6582	NPC204565
Remote Similarity	0.6579	NPC472586
Remote Similarity	0.6578	NPC54988
Remote Similarity	0.6578	NPC49217
Remote Similarity	0.6576	NPC67056
Remote Similarity	0.6575	NPC470233
Remote Similarity	0.6573	NPC314372
Remote Similarity	0.6571	NPC475602
Remote Similarity	0.6566	NPC290094
Remote Similarity	0.6564	NPC62510
Remote Similarity	0.6564	NPC15102
Remote Similarity	0.6562	NPC133261
Remote Similarity	0.6561	NPC126492
Remote Similarity	0.6554	NPC190296
Remote Similarity	0.6553	NPC323345
Remote Similarity	0.6553	NPC470164
Remote Similarity	0.6552	NPC475151
Remote Similarity	0.6548	NPC65215
Remote Similarity	0.6548	NPC173028
Remote Similarity	0.6546	NPC472109
Remote Similarity	0.6546	NPC472110
Remote Similarity	0.6545	NPC472122
Remote Similarity	0.6545	NPC24594
Remote Similarity	0.6541	NPC279918
Remote Similarity	0.6538	NPC271862
Remote Similarity	0.6535	NPC473747
Remote Similarity	0.6534	NPC469784
Remote Similarity	0.6534	NPC469768
Remote Similarity	0.6534	NPC469767
Remote Similarity	0.6534	NPC469779
Remote Similarity	0.6534	NPC469783
Remote Similarity	0.6534	NPC469761
Remote Similarity	0.6534	NPC469780
Remote Similarity	0.6528	NPC471997
Remote Similarity	0.6528	NPC147446
Remote Similarity	0.6528	NPC477042
Remote Similarity	0.6526	NPC314603
Remote Similarity	0.6526	NPC477976
Remote Similarity	0.6526	NPC313791
Remote Similarity	0.6524	NPC87856
Remote Similarity	0.6524	NPC151976
Remote Similarity	0.6524	NPC251160
Remote Similarity	0.6522	NPC167635
Remote Similarity	0.6522	NPC225821
Remote Similarity	0.6522	NPC46225
Remote Similarity	0.6522	NPC193740
Remote Similarity	0.6519	NPC105818
Remote Similarity	0.6519	NPC24678
Remote Similarity	0.6519	NPC53947
Remote Similarity	0.651	NPC64436
Remote Similarity	0.651	NPC326575
Remote Similarity	0.6508	NPC280548
Remote Similarity	0.6508	NPC116961
Remote Similarity	0.6506	NPC329825
Remote Similarity	0.6505	NPC16667
Remote Similarity	0.6505	NPC289086
Remote Similarity	0.6505	NPC477043
Remote Similarity	0.6505	NPC71079
Remote Similarity	0.6503	NPC297486
Remote Similarity	0.6503	NPC477815
Remote Similarity	0.6503	NPC240136
Remote Similarity	0.6503	NPC471402
Remote Similarity	0.6497	NPC469766
Remote Similarity	0.6493	NPC267965
Remote Similarity	0.649	NPC258062
Remote Similarity	0.649	NPC127677
Remote Similarity	0.6488	NPC146373
Remote Similarity	0.6488	NPC260900
Remote Similarity	0.6488	NPC245244
Remote Similarity	0.6488	NPC166424
Remote Similarity	0.6488	NPC193761
Remote Similarity	0.6486	NPC135141
Remote Similarity	0.6486	NPC92796
Remote Similarity	0.6477	NPC315348
Remote Similarity	0.6477	NPC316811
Remote Similarity	0.6477	NPC472443

Drug Structure

NPD6555 OpenBabel08211710072D 33 37 0 0 1 0 0 0 0 0999 V2000 8.8303 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9643 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 1.1180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9021 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 1.1180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 -1.3820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 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 -2.6367 1.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 -1.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -2.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 31 1 0 0 0 0 4 5 3 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 25 1 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 28 2 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 24 1 0 0 0 0 17 29 2 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003369
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57404290
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.23
ALogP	0.2131
MLogP	3.77
XLogP	4.559
HDA	5
HBD	1
Rotatable Bonds	5
TPSA	72.86
RO5 Violation	0