NPASS drugs

Drug Information

Drug ID:	NPD7149
Drug Name:
Molecular Formula:	C28H46N4O3
Canonical SMILES:	C[C@@H]1CN(CCCCCCCCN=C(Oc2ccc3c(c2)[C@]2(C)CCN([C@@H]2N3C)C)O)C[C@@H](O1)C
Standard InCHI:	InChI=1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1
Standard InCHIKey:	CJMJXTWMGXRFOM-FKTURHEWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7149

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	223
0.1-0.2	1146
0.2-0.3	5531
0.3-0.4	7236
0.4-0.5	10594
0.5-0.6	4999
0.6-0.7	1104
0.7-0.8	53
0.8-0.85	0
0.85-0.9	1
0.9-0.95	3
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	0.9193	NPC230942
High Similarity	0.9193	NPC315498
High Similarity	0.9091	NPC85482
High Similarity	0.8735	NPC70172
Intermediate Similarity	0.7472	NPC24954
Intermediate Similarity	0.7459	NPC98197
Intermediate Similarity	0.7447	NPC217294
Intermediate Similarity	0.7423	NPC138830
Intermediate Similarity	0.7394	NPC21425
Intermediate Similarity	0.7386	NPC469428
Intermediate Similarity	0.734	NPC234772
Intermediate Similarity	0.7333	NPC127178
Intermediate Similarity	0.7316	NPC473569
Intermediate Similarity	0.7273	NPC470484
Intermediate Similarity	0.7259	NPC52801
Intermediate Similarity	0.7236	NPC246140
Intermediate Similarity	0.7236	NPC195787
Intermediate Similarity	0.7232	NPC315257
Intermediate Similarity	0.7198	NPC33507
Intermediate Similarity	0.7192	NPC127996
Intermediate Similarity	0.7191	NPC78733
Intermediate Similarity	0.7188	NPC470483
Intermediate Similarity	0.7174	NPC266176
Intermediate Similarity	0.7174	NPC82533
Intermediate Similarity	0.7174	NPC290759
Intermediate Similarity	0.7174	NPC158148
Intermediate Similarity	0.7157	NPC473006
Intermediate Similarity	0.715	NPC472111
Intermediate Similarity	0.715	NPC288110
Intermediate Similarity	0.7135	NPC5630
Intermediate Similarity	0.7129	NPC168250
Intermediate Similarity	0.7129	NPC469589
Intermediate Similarity	0.7127	NPC97072
Intermediate Similarity	0.7127	NPC215829
Intermediate Similarity	0.7113	NPC470485
Intermediate Similarity	0.7104	NPC247972
Intermediate Similarity	0.7097	NPC477640
Intermediate Similarity	0.7097	NPC225597
Intermediate Similarity	0.7097	NPC470739
Intermediate Similarity	0.7092	NPC161804
Intermediate Similarity	0.7083	NPC477186
Intermediate Similarity	0.7081	NPC475686
Intermediate Similarity	0.7081	NPC58766
Intermediate Similarity	0.7077	NPC243626
Intermediate Similarity	0.7074	NPC474470
Intermediate Similarity	0.7074	NPC287588
Intermediate Similarity	0.7062	NPC473004
Intermediate Similarity	0.7062	NPC204970
Intermediate Similarity	0.7053	NPC195636
Intermediate Similarity	0.705	NPC475774
Intermediate Similarity	0.7043	NPC474475
Intermediate Similarity	0.703	NPC478075
Intermediate Similarity	0.7026	NPC302001
Intermediate Similarity	0.7026	NPC203972
Intermediate Similarity	0.7016	NPC249405
Intermediate Similarity	0.7005	NPC272706
Intermediate Similarity	0.7	NPC46259
Remote Similarity	0.6986	NPC108826
Remote Similarity	0.6985	NPC67904
Remote Similarity	0.6981	NPC19175
Remote Similarity	0.6963	NPC179704
Remote Similarity	0.6961	NPC471122
Remote Similarity	0.6959	NPC474904
Remote Similarity	0.6957	NPC218614
Remote Similarity	0.6954	NPC162653
Remote Similarity	0.6952	NPC476069
Remote Similarity	0.6952	NPC311991
Remote Similarity	0.6942	NPC472098
Remote Similarity	0.6942	NPC159815
Remote Similarity	0.6931	NPC475147
Remote Similarity	0.6927	NPC473007
Remote Similarity	0.6927	NPC269449
Remote Similarity	0.6923	NPC22476
Remote Similarity	0.6919	NPC472191
Remote Similarity	0.6916	NPC473458
Remote Similarity	0.6915	NPC474077
Remote Similarity	0.6915	NPC65403
Remote Similarity	0.6911	NPC244554
Remote Similarity	0.6908	NPC469592
Remote Similarity	0.6908	NPC471080
Remote Similarity	0.6904	NPC230313
Remote Similarity	0.6897	NPC474145
Remote Similarity	0.6897	NPC475841
Remote Similarity	0.6893	NPC82541
Remote Similarity	0.6889	NPC148898
Remote Similarity	0.6888	NPC79213
Remote Similarity	0.6885	NPC85651
Remote Similarity	0.6884	NPC100863
Remote Similarity	0.6878	NPC285941
Remote Similarity	0.6878	NPC475133
Remote Similarity	0.6878	NPC211997
Remote Similarity	0.6872	NPC312531
Remote Similarity	0.6872	NPC174629
Remote Similarity	0.6872	NPC10653
Remote Similarity	0.6872	NPC318525
Remote Similarity	0.6868	NPC147091
Remote Similarity	0.6865	NPC320104
Remote Similarity	0.686	NPC119722
Remote Similarity	0.6859	NPC15919
Remote Similarity	0.6857	NPC77777
Remote Similarity	0.6853	NPC307963
Remote Similarity	0.6852	NPC223242
Remote Similarity	0.6847	NPC14339
Remote Similarity	0.6847	NPC329708
Remote Similarity	0.6847	NPC47059
Remote Similarity	0.6847	NPC118832
Remote Similarity	0.6847	NPC87714
Remote Similarity	0.6847	NPC264166
Remote Similarity	0.6847	NPC274291
Remote Similarity	0.6847	NPC165349
Remote Similarity	0.6845	NPC100566
Remote Similarity	0.6845	NPC252960
Remote Similarity	0.684	NPC128476
Remote Similarity	0.6832	NPC473005
Remote Similarity	0.6832	NPC1464
Remote Similarity	0.6825	NPC222046
Remote Similarity	0.6825	NPC134586
Remote Similarity	0.6823	NPC256288
Remote Similarity	0.6823	NPC176127
Remote Similarity	0.6822	NPC231924
Remote Similarity	0.6816	NPC25897
Remote Similarity	0.6816	NPC329793
Remote Similarity	0.6811	NPC471124
Remote Similarity	0.6809	NPC285622
Remote Similarity	0.6806	NPC283999
Remote Similarity	0.6804	NPC33902
Remote Similarity	0.6804	NPC276674
Remote Similarity	0.68	NPC265642
Remote Similarity	0.68	NPC218733
Remote Similarity	0.68	NPC138615
Remote Similarity	0.68	NPC132874
Remote Similarity	0.6796	NPC477160
Remote Similarity	0.6796	NPC223124
Remote Similarity	0.6789	NPC139373
Remote Similarity	0.6788	NPC2933
Remote Similarity	0.6787	NPC301501
Remote Similarity	0.6786	NPC473008
Remote Similarity	0.6777	NPC469594
Remote Similarity	0.6772	NPC75958
Remote Similarity	0.676	NPC318086
Remote Similarity	0.676	NPC475959
Remote Similarity	0.6759	NPC471513
Remote Similarity	0.6757	NPC469450
Remote Similarity	0.6755	NPC57812
Remote Similarity	0.6755	NPC474324
Remote Similarity	0.6755	NPC190332
Remote Similarity	0.6755	NPC181653
Remote Similarity	0.6754	NPC304675
Remote Similarity	0.6753	NPC259626
Remote Similarity	0.6751	NPC92111
Remote Similarity	0.6748	NPC329329
Remote Similarity	0.6748	NPC317709
Remote Similarity	0.6745	NPC219397
Remote Similarity	0.6739	NPC93653
Remote Similarity	0.6737	NPC225857
Remote Similarity	0.6727	NPC476220
Remote Similarity	0.6727	NPC160113
Remote Similarity	0.6721	NPC93593
Remote Similarity	0.672	NPC470069
Remote Similarity	0.672	NPC52059
Remote Similarity	0.672	NPC475845
Remote Similarity	0.6719	NPC237044
Remote Similarity	0.6719	NPC70092
Remote Similarity	0.6718	NPC473615
Remote Similarity	0.6716	NPC207971
Remote Similarity	0.6716	NPC71124
Remote Similarity	0.6714	NPC132642
Remote Similarity	0.6714	NPC189661
Remote Similarity	0.6705	NPC7018
Remote Similarity	0.6703	NPC210148
Remote Similarity	0.6703	NPC233029
Remote Similarity	0.6703	NPC477080
Remote Similarity	0.6702	NPC476002
Remote Similarity	0.6701	NPC474059
Remote Similarity	0.6701	NPC76748
Remote Similarity	0.67	NPC251090
Remote Similarity	0.6699	NPC10732
Remote Similarity	0.6699	NPC94157
Remote Similarity	0.6697	NPC291173
Remote Similarity	0.6696	NPC469452
Remote Similarity	0.6696	NPC469451
Remote Similarity	0.6685	NPC310403
Remote Similarity	0.6685	NPC148468
Remote Similarity	0.6685	NPC274026
Remote Similarity	0.6685	NPC97380
Remote Similarity	0.6685	NPC472100
Remote Similarity	0.6685	NPC243673
Remote Similarity	0.6685	NPC130926
Remote Similarity	0.6685	NPC223125
Remote Similarity	0.6685	NPC63210
Remote Similarity	0.6685	NPC263709
Remote Similarity	0.6684	NPC9867
Remote Similarity	0.6684	NPC116096
Remote Similarity	0.6684	NPC229484
Remote Similarity	0.6684	NPC474708
Remote Similarity	0.6684	NPC190461
Remote Similarity	0.6684	NPC474325
Remote Similarity	0.6684	NPC233650
Remote Similarity	0.6683	NPC268077
Remote Similarity	0.6667	NPC203628

Drug Structure

NPD7149 OpenBabel08211711362D 36 39 0 0 1 0 0 0 0 0999 V2000 -10.5185 -6.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2714 -3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 1.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 -3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 -4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3832 -4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0126 -3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 -3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 -4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 -4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7655 -3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 -2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6420 -5.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5185 -3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5185 -5.8332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3949 -4.3151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0008 -2.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 -1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 0.4624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8773 -4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -0.9469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7537 -3.8091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 0.9246 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 -9.6420 -4.3151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -5.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3949 -5.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -3.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -5.8332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 32 1 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 1 1 1 0 0 0 21 34 1 0 0 0 0 22 2 1 1 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 6 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 3 0 0 0 27 33 1 0 0 0 0 27 35 1 0 0 0 0 28 3 1 6 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002655
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3074013
ChEBI
CAS Number

Drug Properties

Molecular Weight	486.36
ALogP	-0.6731
MLogP	3.77
XLogP	5.454
HDA	6
HBD	1
Rotatable Bonds	17
TPSA	60.77
RO5 Violation	2