NPASS drugs

Drug Information

Drug ID:	NPD7163
Drug Name:
Molecular Formula:	C29H24O2
Canonical SMILES:	OC(=O)c1ccc(cc1)/C=C/c1ccc2c(c1)C(=CCC2(C)C)C#Cc1ccccc1
Standard InCHI:	InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
Standard InCHIKey:	YCADIXLLWMXYKW-CMDGGOBGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7163

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	181
0.1-0.2	1088
0.2-0.3	1577
0.3-0.4	4684
0.4-0.5	9465
0.5-0.6	9763
0.6-0.7	3516
0.7-0.8	574
0.8-0.85	35
0.85-0.9	7
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
High Similarity	0.886	NPC66208
High Similarity	0.8761	NPC318327
High Similarity	0.8678	NPC269923
High Similarity	0.8678	NPC167323
High Similarity	0.8609	NPC475002
High Similarity	0.8609	NPC95126
High Similarity	0.8537	NPC85511
Intermediate Similarity	0.8496	NPC105899
Intermediate Similarity	0.8487	NPC158157
Intermediate Similarity	0.8482	NPC255676
Intermediate Similarity	0.8475	NPC186933
Intermediate Similarity	0.839	NPC471721
Intermediate Similarity	0.8348	NPC249811
Intermediate Similarity	0.8305	NPC93287
Intermediate Similarity	0.8293	NPC472981
Intermediate Similarity	0.8291	NPC474057
Intermediate Similarity	0.8268	NPC115797
Intermediate Similarity	0.8268	NPC51448
Intermediate Similarity	0.8264	NPC228318
Intermediate Similarity	0.8235	NPC196673
Intermediate Similarity	0.823	NPC304873
Intermediate Similarity	0.822	NPC186128
Intermediate Similarity	0.8214	NPC217621
Intermediate Similarity	0.8182	NPC212891
Intermediate Similarity	0.8167	NPC221275
Intermediate Similarity	0.8142	NPC128248
Intermediate Similarity	0.8142	NPC133809
Intermediate Similarity	0.8142	NPC136810
Intermediate Similarity	0.8125	NPC229242
Intermediate Similarity	0.8103	NPC142326
Intermediate Similarity	0.8103	NPC94751
Intermediate Similarity	0.807	NPC25458
Intermediate Similarity	0.8067	NPC471188
Intermediate Similarity	0.8047	NPC474106
Intermediate Similarity	0.8036	NPC253423
Intermediate Similarity	0.8031	NPC164014
Intermediate Similarity	0.8031	NPC295664
Intermediate Similarity	0.8017	NPC93181
Intermediate Similarity	0.8015	NPC18798
Intermediate Similarity	0.8	NPC143768
Intermediate Similarity	0.8	NPC329556
Intermediate Similarity	0.8	NPC470253
Intermediate Similarity	0.7983	NPC265513
Intermediate Similarity	0.7969	NPC470765
Intermediate Similarity	0.7967	NPC45794
Intermediate Similarity	0.792	NPC183339
Intermediate Similarity	0.792	NPC234337
Intermediate Similarity	0.792	NPC133389
Intermediate Similarity	0.7917	NPC280789
Intermediate Similarity	0.7907	NPC470753
Intermediate Similarity	0.7907	NPC473220
Intermediate Similarity	0.7886	NPC469843
Intermediate Similarity	0.7869	NPC476357
Intermediate Similarity	0.7863	NPC117899
Intermediate Similarity	0.7845	NPC247976
Intermediate Similarity	0.784	NPC202015
Intermediate Similarity	0.7829	NPC275576
Intermediate Similarity	0.7826	NPC225079
Intermediate Similarity	0.7812	NPC275145
Intermediate Similarity	0.7812	NPC328107
Intermediate Similarity	0.7795	NPC293831
Intermediate Similarity	0.7795	NPC369
Intermediate Similarity	0.7788	NPC61944
Intermediate Similarity	0.7787	NPC67377
Intermediate Similarity	0.7786	NPC229894
Intermediate Similarity	0.7786	NPC193203
Intermediate Similarity	0.7778	NPC472221
Intermediate Similarity	0.7778	NPC329282
Intermediate Similarity	0.7778	NPC472222
Intermediate Similarity	0.7769	NPC169913
Intermediate Similarity	0.7769	NPC254492
Intermediate Similarity	0.7759	NPC284477
Intermediate Similarity	0.7742	NPC242764
Intermediate Similarity	0.7742	NPC105141
Intermediate Similarity	0.7739	NPC221825
Intermediate Similarity	0.7727	NPC276238
Intermediate Similarity	0.7724	NPC215419
Intermediate Similarity	0.7712	NPC471186
Intermediate Similarity	0.7712	NPC134120
Intermediate Similarity	0.771	NPC84672
Intermediate Similarity	0.771	NPC78364
Intermediate Similarity	0.771	NPC69424
Intermediate Similarity	0.771	NPC72667
Intermediate Similarity	0.771	NPC176130
Intermediate Similarity	0.7699	NPC172925
Intermediate Similarity	0.7698	NPC42657
Intermediate Similarity	0.7698	NPC204784
Intermediate Similarity	0.7686	NPC133308
Intermediate Similarity	0.768	NPC323440
Intermediate Similarity	0.768	NPC80605
Intermediate Similarity	0.768	NPC222968
Intermediate Similarity	0.7674	NPC318067
Intermediate Similarity	0.7674	NPC12824
Intermediate Similarity	0.7672	NPC476993
Intermediate Similarity	0.7672	NPC282895
Intermediate Similarity	0.7664	NPC62272
Intermediate Similarity	0.7656	NPC249340
Intermediate Similarity	0.7656	NPC162935
Intermediate Similarity	0.7652	NPC96024
Intermediate Similarity	0.7652	NPC48248
Intermediate Similarity	0.7647	NPC37914
Intermediate Similarity	0.7647	NPC100767
Intermediate Similarity	0.7638	NPC232958
Intermediate Similarity	0.763	NPC203486
Intermediate Similarity	0.7623	NPC79496
Intermediate Similarity	0.7623	NPC292834
Intermediate Similarity	0.7619	NPC318173
Intermediate Similarity	0.7615	NPC142956
Intermediate Similarity	0.7615	NPC236189
Intermediate Similarity	0.7597	NPC176208
Intermediate Similarity	0.7594	NPC131684
Intermediate Similarity	0.7594	NPC146647
Intermediate Similarity	0.7594	NPC471832
Intermediate Similarity	0.7594	NPC171460
Intermediate Similarity	0.7594	NPC34414
Intermediate Similarity	0.7586	NPC228435
Intermediate Similarity	0.7581	NPC274839
Intermediate Similarity	0.7581	NPC306740
Intermediate Similarity	0.7581	NPC474095
Intermediate Similarity	0.7578	NPC241001
Intermediate Similarity	0.7576	NPC478162
Intermediate Similarity	0.7576	NPC478165
Intermediate Similarity	0.7574	NPC477594
Intermediate Similarity	0.7574	NPC23894
Intermediate Similarity	0.7574	NPC474659
Intermediate Similarity	0.7565	NPC239185
Intermediate Similarity	0.7565	NPC226041
Intermediate Similarity	0.7563	NPC172483
Intermediate Similarity	0.7559	NPC476645
Intermediate Similarity	0.7559	NPC472708
Intermediate Similarity	0.7556	NPC58685
Intermediate Similarity	0.7542	NPC19856
Intermediate Similarity	0.7541	NPC476003
Intermediate Similarity	0.7538	NPC174991
Intermediate Similarity	0.7537	NPC55949
Intermediate Similarity	0.7537	NPC72915
Intermediate Similarity	0.7537	NPC108129
Intermediate Similarity	0.7521	NPC99846
Intermediate Similarity	0.7521	NPC269023
Intermediate Similarity	0.7521	NPC85493
Intermediate Similarity	0.7521	NPC469481
Intermediate Similarity	0.7519	NPC154696
Intermediate Similarity	0.7518	NPC477596
Intermediate Similarity	0.7518	NPC283088
Intermediate Similarity	0.75	NPC329913
Intermediate Similarity	0.75	NPC326664
Intermediate Similarity	0.75	NPC48929
Intermediate Similarity	0.75	NPC470585
Intermediate Similarity	0.75	NPC62765
Intermediate Similarity	0.75	NPC253681
Intermediate Similarity	0.75	NPC126516
Intermediate Similarity	0.75	NPC238861
Intermediate Similarity	0.75	NPC225243
Intermediate Similarity	0.75	NPC77000
Intermediate Similarity	0.75	NPC225051
Intermediate Similarity	0.75	NPC153053
Intermediate Similarity	0.75	NPC134882
Intermediate Similarity	0.7481	NPC72669
Intermediate Similarity	0.7481	NPC173978
Intermediate Similarity	0.7481	NPC199273
Intermediate Similarity	0.7481	NPC474517
Intermediate Similarity	0.7481	NPC471851
Intermediate Similarity	0.748	NPC328694
Intermediate Similarity	0.748	NPC254233
Intermediate Similarity	0.748	NPC218855
Intermediate Similarity	0.748	NPC321852
Intermediate Similarity	0.7478	NPC219573
Intermediate Similarity	0.7478	NPC185208
Intermediate Similarity	0.7464	NPC472308
Intermediate Similarity	0.7463	NPC303910
Intermediate Similarity	0.7462	NPC121168
Intermediate Similarity	0.7456	NPC261181
Intermediate Similarity	0.7445	NPC472262
Intermediate Similarity	0.7445	NPC287604
Intermediate Similarity	0.7445	NPC161964
Intermediate Similarity	0.7444	NPC428300
Intermediate Similarity	0.7442	NPC144547
Intermediate Similarity	0.7442	NPC259703
Intermediate Similarity	0.7442	NPC71870
Intermediate Similarity	0.7442	NPC32322
Intermediate Similarity	0.744	NPC210092
Intermediate Similarity	0.744	NPC228936
Intermediate Similarity	0.744	NPC474685
Intermediate Similarity	0.7438	NPC211439
Intermediate Similarity	0.7438	NPC112903
Intermediate Similarity	0.7429	NPC224491
Intermediate Similarity	0.7424	NPC137416
Intermediate Similarity	0.7419	NPC128368
Intermediate Similarity	0.7414	NPC265220
Intermediate Similarity	0.741	NPC36868
Intermediate Similarity	0.741	NPC477592
Intermediate Similarity	0.741	NPC245923
Intermediate Similarity	0.7405	NPC473938
Intermediate Similarity	0.7398	NPC260818
Intermediate Similarity	0.7398	NPC210089
Intermediate Similarity	0.7395	NPC274443
Intermediate Similarity	0.7391	NPC472374
Intermediate Similarity	0.7391	NPC472372
Intermediate Similarity	0.7391	NPC472880
Intermediate Similarity	0.7391	NPC153088

Drug Structure

NPD7163 OpenBabel08211711362D 32 35 0 0 0 0 0 0 0 0999 V2000 0.2588 -0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 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 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 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 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 3 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 2 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007877
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9909190
ChEBI
CAS Number

Drug Properties

Molecular Weight	404.18
ALogP	2.326
MLogP	4.43
XLogP	13.548
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	37.3
RO5 Violation	1