NPASS drugs

Drug Information

Drug ID:	NPD7548
Drug Name:	OT-4003
Molecular Formula:	C31H31ClN2O3
Canonical SMILES:	CCCCC[C@@H](C(=O)O)Oc1ccccc1CNc1cccc(c1)/C=C/c1ccc2c(n1)ccc(c2)Cl
Standard InCHI:	InChI=1S/C31H31ClN2O3/c1-2-3-4-12-30(31(35)36)37-29-11-6-5-9-24(29)21-33-27-10-7-8-22(19-27)13-16-26-17-14-23-20-25(32)15-18-28(23)34-26/h5-11,13-20,30,33H,2-4,12,21H2,1H3,(H,35,36)/b16-13+/t30-/m0/s1
Standard InCHIKey:	ISSQAEFOGQDRLK-NXVZURFXSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7548

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	250
0.1-0.2	1544
0.2-0.3	8694
0.3-0.4	4448
0.4-0.5	11890
0.5-0.6	2985
0.6-0.7	1053
0.7-0.8	26
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	0.7414	NPC323198
Intermediate Similarity	0.7389	NPC128115
Intermediate Similarity	0.7378	NPC197141
Intermediate Similarity	0.7289	NPC148183
Intermediate Similarity	0.7289	NPC152768
Intermediate Similarity	0.7237	NPC472099
Intermediate Similarity	0.715	NPC26850
Intermediate Similarity	0.7125	NPC478081
Intermediate Similarity	0.7115	NPC283152
Intermediate Similarity	0.7083	NPC477066
Intermediate Similarity	0.7076	NPC474192
Intermediate Similarity	0.7076	NPC475720
Intermediate Similarity	0.7074	NPC96321
Intermediate Similarity	0.7074	NPC473041
Intermediate Similarity	0.7056	NPC280799
Intermediate Similarity	0.7054	NPC473540
Intermediate Similarity	0.7048	NPC74562
Intermediate Similarity	0.7048	NPC151781
Intermediate Similarity	0.7048	NPC316181
Intermediate Similarity	0.7045	NPC478080
Intermediate Similarity	0.7039	NPC21638
Intermediate Similarity	0.7029	NPC184680
Intermediate Similarity	0.7019	NPC312872
Intermediate Similarity	0.7004	NPC472098
Intermediate Similarity	0.7	NPC470785
Intermediate Similarity	0.7	NPC26872
Remote Similarity	0.6991	NPC471304
Remote Similarity	0.6983	NPC477067
Remote Similarity	0.6983	NPC60621
Remote Similarity	0.6983	NPC478082
Remote Similarity	0.6975	NPC473105
Remote Similarity	0.6964	NPC476106
Remote Similarity	0.6961	NPC177404
Remote Similarity	0.6942	NPC475844
Remote Similarity	0.6929	NPC470784
Remote Similarity	0.6927	NPC79293
Remote Similarity	0.6927	NPC279401
Remote Similarity	0.6914	NPC124300
Remote Similarity	0.6913	NPC288349
Remote Similarity	0.6906	NPC475112
Remote Similarity	0.6906	NPC291535
Remote Similarity	0.6906	NPC475085
Remote Similarity	0.6905	NPC288943
Remote Similarity	0.6904	NPC323752
Remote Similarity	0.6901	NPC475816
Remote Similarity	0.69	NPC469592
Remote Similarity	0.69	NPC471080
Remote Similarity	0.69	NPC478074
Remote Similarity	0.6886	NPC87413
Remote Similarity	0.6885	NPC291609
Remote Similarity	0.6884	NPC204385
Remote Similarity	0.6884	NPC194040
Remote Similarity	0.6878	NPC72211
Remote Similarity	0.687	NPC17437
Remote Similarity	0.6867	NPC323969
Remote Similarity	0.6861	NPC470586
Remote Similarity	0.6858	NPC193238
Remote Similarity	0.6857	NPC208522
Remote Similarity	0.6856	NPC264176
Remote Similarity	0.685	NPC9482
Remote Similarity	0.6846	NPC195788
Remote Similarity	0.6846	NPC237901
Remote Similarity	0.6844	NPC285558
Remote Similarity	0.684	NPC74969
Remote Similarity	0.684	NPC330009
Remote Similarity	0.684	NPC469928
Remote Similarity	0.6838	NPC198503
Remote Similarity	0.6833	NPC243834
Remote Similarity	0.6833	NPC70956
Remote Similarity	0.6831	NPC41501
Remote Similarity	0.6829	NPC310618
Remote Similarity	0.6828	NPC475910
Remote Similarity	0.6822	NPC473449
Remote Similarity	0.6815	NPC165964
Remote Similarity	0.6814	NPC472111
Remote Similarity	0.681	NPC305984
Remote Similarity	0.68	NPC223427
Remote Similarity	0.6795	NPC150239
Remote Similarity	0.6795	NPC174760
Remote Similarity	0.6792	NPC49547
Remote Similarity	0.6789	NPC81939
Remote Similarity	0.6787	NPC70259
Remote Similarity	0.6786	NPC267423
Remote Similarity	0.6784	NPC474905
Remote Similarity	0.6784	NPC132385
Remote Similarity	0.6784	NPC4687
Remote Similarity	0.6784	NPC88008
Remote Similarity	0.6783	NPC48353
Remote Similarity	0.6781	NPC469594
Remote Similarity	0.6781	NPC303658
Remote Similarity	0.6777	NPC473187
Remote Similarity	0.6776	NPC206201
Remote Similarity	0.6774	NPC66083
Remote Similarity	0.6774	NPC232872
Remote Similarity	0.6769	NPC470020
Remote Similarity	0.6766	NPC477532
Remote Similarity	0.6765	NPC192712
Remote Similarity	0.6761	NPC475666
Remote Similarity	0.6759	NPC284685
Remote Similarity	0.6756	NPC172355
Remote Similarity	0.6754	NPC470931
Remote Similarity	0.6753	NPC266931
Remote Similarity	0.6753	NPC116701
Remote Similarity	0.675	NPC474688
Remote Similarity	0.675	NPC267853
Remote Similarity	0.675	NPC315062
Remote Similarity	0.6749	NPC6786
Remote Similarity	0.6742	NPC205934
Remote Similarity	0.6742	NPC43787
Remote Similarity	0.6742	NPC260909
Remote Similarity	0.6741	NPC315957
Remote Similarity	0.6741	NPC329747
Remote Similarity	0.674	NPC300156
Remote Similarity	0.6739	NPC204303
Remote Similarity	0.6738	NPC169402
Remote Similarity	0.6737	NPC280272
Remote Similarity	0.6736	NPC311906
Remote Similarity	0.6736	NPC252251
Remote Similarity	0.6733	NPC329982
Remote Similarity	0.6727	NPC114335
Remote Similarity	0.6727	NPC280964
Remote Similarity	0.6727	NPC141915
Remote Similarity	0.6726	NPC476098
Remote Similarity	0.6726	NPC162484
Remote Similarity	0.6725	NPC201697
Remote Similarity	0.6725	NPC469589
Remote Similarity	0.6724	NPC116238
Remote Similarity	0.6723	NPC470018
Remote Similarity	0.6723	NPC24370
Remote Similarity	0.6723	NPC319232
Remote Similarity	0.6722	NPC244897
Remote Similarity	0.6713	NPC320394
Remote Similarity	0.6711	NPC321428
Remote Similarity	0.6711	NPC193777
Remote Similarity	0.671	NPC112206
Remote Similarity	0.671	NPC202605
Remote Similarity	0.671	NPC244856
Remote Similarity	0.6709	NPC82070
Remote Similarity	0.6709	NPC247803
Remote Similarity	0.6697	NPC230403
Remote Similarity	0.6697	NPC307963
Remote Similarity	0.6697	NPC45850
Remote Similarity	0.6696	NPC192674
Remote Similarity	0.6696	NPC165349
Remote Similarity	0.6696	NPC118832
Remote Similarity	0.6696	NPC329708
Remote Similarity	0.6696	NPC47059
Remote Similarity	0.6696	NPC264166
Remote Similarity	0.6696	NPC274291
Remote Similarity	0.6695	NPC74575
Remote Similarity	0.6682	NPC129909
Remote Similarity	0.6681	NPC213530
Remote Similarity	0.6681	NPC236424
Remote Similarity	0.6681	NPC193267
Remote Similarity	0.6681	NPC306644
Remote Similarity	0.6681	NPC39679
Remote Similarity	0.668	NPC478083
Remote Similarity	0.668	NPC477531
Remote Similarity	0.668	NPC316224
Remote Similarity	0.6667	NPC191489
Remote Similarity	0.6667	NPC471762
Remote Similarity	0.6667	NPC208284
Remote Similarity	0.6667	NPC316411
Remote Similarity	0.6667	NPC276517
Remote Similarity	0.6667	NPC118121
Remote Similarity	0.6667	NPC227824
Remote Similarity	0.6654	NPC258048
Remote Similarity	0.6653	NPC132642
Remote Similarity	0.6653	NPC477533
Remote Similarity	0.6653	NPC474183
Remote Similarity	0.6653	NPC473186
Remote Similarity	0.6653	NPC56271
Remote Similarity	0.6652	NPC55493
Remote Similarity	0.6652	NPC306376
Remote Similarity	0.6652	NPC476115
Remote Similarity	0.6652	NPC274842
Remote Similarity	0.6651	NPC90415
Remote Similarity	0.6641	NPC478010
Remote Similarity	0.664	NPC472435
Remote Similarity	0.664	NPC270515
Remote Similarity	0.6639	NPC322482
Remote Similarity	0.6639	NPC209174
Remote Similarity	0.6638	NPC310211
Remote Similarity	0.6638	NPC249583
Remote Similarity	0.6638	NPC314270
Remote Similarity	0.6638	NPC473180
Remote Similarity	0.6638	NPC184408
Remote Similarity	0.6638	NPC308137
Remote Similarity	0.6637	NPC476044
Remote Similarity	0.6637	NPC251090
Remote Similarity	0.6637	NPC245916
Remote Similarity	0.6636	NPC62069
Remote Similarity	0.6636	NPC471593
Remote Similarity	0.6636	NPC84478
Remote Similarity	0.6628	NPC88923
Remote Similarity	0.6628	NPC315634
Remote Similarity	0.6628	NPC100734
Remote Similarity	0.6626	NPC473182
Remote Similarity	0.6626	NPC329631
Remote Similarity	0.6625	NPC157931

Drug Structure

NPD7548 OpenBabel08211712022D 39 42 0 0 1 0 0 0 0 0999 V2000 -9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 -5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 22 1 0 0 0 0 9 24 2 0 0 0 0 10 27 2 0 0 0 0 11 29 2 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 17 26 1 0 0 0 0 18 28 2 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 32 1 0 0 0 0 26 34 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 37 1 0 0 0 0 30 12 1 6 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 33 38 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007610
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	514.20
ALogP	-0.8484
MLogP	4.21
XLogP	9.783
HDA	4
HBD	2
Rotatable Bonds	15
TPSA	71.45
RO5 Violation	2