NPASS drugs

Drug Information

Drug ID:	NPD5426
Drug Name:	Tivantinib
Molecular Formula:	C23H19N3O2
Canonical SMILES:	OC1=NC(=O)[C@H]([C@@H]1c1c[nH]c2c1cccc2)c1cn2c3c1cccc3CCC2
Standard InCHI:	InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
Standard InCHIKey:	UCEQXRCJXIVODC-PMACEKPBSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5426

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	339
0.1-0.2	2058
0.2-0.3	10475
0.3-0.4	12953
0.4-0.5	2135
0.5-0.6	1136
0.6-0.7	1238
0.7-0.8	524
0.8-0.85	26
0.85-0.9	4
0.9-0.95	2
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	0.9251	NPC476073
High Similarity	0.914	NPC131887
High Similarity	0.8684	NPC227582
High Similarity	0.8549	NPC252338
High Similarity	0.8542	NPC67288
High Similarity	0.8511	NPC321708
Intermediate Similarity	0.8424	NPC264285
Intermediate Similarity	0.8424	NPC111275
Intermediate Similarity	0.8308	NPC74413
Intermediate Similarity	0.8307	NPC62749
Intermediate Similarity	0.8274	NPC260900
Intermediate Similarity	0.8261	NPC16352
Intermediate Similarity	0.8226	NPC59269
Intermediate Similarity	0.8168	NPC17059
Intermediate Similarity	0.8158	NPC15102
Intermediate Similarity	0.8158	NPC99939
Intermediate Similarity	0.8158	NPC308931
Intermediate Similarity	0.8155	NPC477714
Intermediate Similarity	0.8128	NPC82370
Intermediate Similarity	0.8107	NPC477715
Intermediate Similarity	0.8098	NPC78020
Intermediate Similarity	0.8098	NPC474412
Intermediate Similarity	0.8095	NPC476818
Intermediate Similarity	0.8085	NPC55772
Intermediate Similarity	0.8085	NPC213468
Intermediate Similarity	0.8031	NPC213629
Intermediate Similarity	0.8021	NPC149155
Intermediate Similarity	0.8021	NPC110500
Intermediate Similarity	0.8021	NPC203468
Intermediate Similarity	0.802	NPC54420
Intermediate Similarity	0.801	NPC478157
Intermediate Similarity	0.8	NPC63751
Intermediate Similarity	0.7989	NPC248462
Intermediate Similarity	0.798	NPC171317
Intermediate Similarity	0.7979	NPC267885
Intermediate Similarity	0.797	NPC11445
Intermediate Similarity	0.7962	NPC229893
Intermediate Similarity	0.7961	NPC31700
Intermediate Similarity	0.7953	NPC63031
Intermediate Similarity	0.7949	NPC476460
Intermediate Similarity	0.7941	NPC162860
Intermediate Similarity	0.794	NPC293917
Intermediate Similarity	0.7937	NPC64436
Intermediate Similarity	0.7927	NPC315555
Intermediate Similarity	0.7927	NPC94752
Intermediate Similarity	0.7919	NPC157828
Intermediate Similarity	0.7919	NPC195239
Intermediate Similarity	0.7917	NPC228835
Intermediate Similarity	0.7897	NPC95783
Intermediate Similarity	0.7895	NPC248041
Intermediate Similarity	0.7895	NPC283219
Intermediate Similarity	0.7895	NPC126709
Intermediate Similarity	0.7861	NPC300183
Intermediate Similarity	0.7854	NPC478158
Intermediate Similarity	0.7849	NPC49954
Intermediate Similarity	0.7849	NPC474561
Intermediate Similarity	0.7847	NPC472285
Intermediate Similarity	0.7842	NPC14113
Intermediate Similarity	0.7842	NPC145885
Intermediate Similarity	0.7842	NPC84827
Intermediate Similarity	0.7835	NPC235684
Intermediate Similarity	0.7834	NPC70155
Intermediate Similarity	0.7833	NPC473376
Intermediate Similarity	0.7826	NPC75634
Intermediate Similarity	0.7824	NPC472294
Intermediate Similarity	0.7822	NPC193761
Intermediate Similarity	0.782	NPC276657
Intermediate Similarity	0.7812	NPC71037
Intermediate Similarity	0.781	NPC473310
Intermediate Similarity	0.7806	NPC83111
Intermediate Similarity	0.7806	NPC154339
Intermediate Similarity	0.7805	NPC314957
Intermediate Similarity	0.7799	NPC36405
Intermediate Similarity	0.7778	NPC470729
Intermediate Similarity	0.7778	NPC267343
Intermediate Similarity	0.7778	NPC477175
Intermediate Similarity	0.7778	NPC477176
Intermediate Similarity	0.7778	NPC304203
Intermediate Similarity	0.7778	NPC470730
Intermediate Similarity	0.7772	NPC230869
Intermediate Similarity	0.7772	NPC135141
Intermediate Similarity	0.7772	NPC92796
Intermediate Similarity	0.776	NPC91179
Intermediate Similarity	0.7754	NPC160105
Intermediate Similarity	0.7749	NPC15573
Intermediate Similarity	0.7749	NPC183662
Intermediate Similarity	0.7749	NPC217372
Intermediate Similarity	0.7742	NPC194640
Intermediate Similarity	0.7742	NPC475859
Intermediate Similarity	0.7742	NPC474877
Intermediate Similarity	0.7742	NPC475969
Intermediate Similarity	0.7742	NPC477177
Intermediate Similarity	0.773	NPC279918
Intermediate Similarity	0.7725	NPC281049
Intermediate Similarity	0.7723	NPC213308
Intermediate Similarity	0.7716	NPC329858
Intermediate Similarity	0.7714	NPC203614
Intermediate Similarity	0.7714	NPC204491
Intermediate Similarity	0.7708	NPC219336
Intermediate Similarity	0.7708	NPC11126
Intermediate Similarity	0.7706	NPC165743
Intermediate Similarity	0.7703	NPC282247
Intermediate Similarity	0.7696	NPC98715
Intermediate Similarity	0.7696	NPC317701
Intermediate Similarity	0.7692	NPC163421
Intermediate Similarity	0.7692	NPC188387
Intermediate Similarity	0.7688	NPC282231
Intermediate Similarity	0.7681	NPC271862
Intermediate Similarity	0.7679	NPC78609
Intermediate Similarity	0.7673	NPC100321
Intermediate Similarity	0.7671	NPC63279
Intermediate Similarity	0.7668	NPC201831
Intermediate Similarity	0.7668	NPC17487
Intermediate Similarity	0.7665	NPC175474
Intermediate Similarity	0.7656	NPC31385
Intermediate Similarity	0.7656	NPC75726
Intermediate Similarity	0.7656	NPC110602
Intermediate Similarity	0.7656	NPC87856
Intermediate Similarity	0.7656	NPC151976
Intermediate Similarity	0.765	NPC25008
Intermediate Similarity	0.765	NPC469760
Intermediate Similarity	0.765	NPC469765
Intermediate Similarity	0.765	NPC73952
Intermediate Similarity	0.765	NPC469786
Intermediate Similarity	0.765	NPC469763
Intermediate Similarity	0.765	NPC259644
Intermediate Similarity	0.7641	NPC472119
Intermediate Similarity	0.7641	NPC165495
Intermediate Similarity	0.7637	NPC53947
Intermediate Similarity	0.7636	NPC325976
Intermediate Similarity	0.7636	NPC297642
Intermediate Similarity	0.7635	NPC23420
Intermediate Similarity	0.7635	NPC106771
Intermediate Similarity	0.7635	NPC303820
Intermediate Similarity	0.7635	NPC205254
Intermediate Similarity	0.7634	NPC477109
Intermediate Similarity	0.7634	NPC477107
Intermediate Similarity	0.7634	NPC477108
Intermediate Similarity	0.7633	NPC258062
Intermediate Similarity	0.7633	NPC127677
Intermediate Similarity	0.763	NPC132211
Intermediate Similarity	0.7626	NPC314333
Intermediate Similarity	0.7626	NPC207686
Intermediate Similarity	0.7624	NPC473640
Intermediate Similarity	0.7624	NPC50503
Intermediate Similarity	0.7622	NPC216643
Intermediate Similarity	0.7622	NPC469762
Intermediate Similarity	0.7619	NPC267965
Intermediate Similarity	0.7619	NPC317430
Intermediate Similarity	0.7619	NPC201700
Intermediate Similarity	0.7615	NPC326363
Intermediate Similarity	0.7611	NPC107836
Intermediate Similarity	0.7609	NPC70922
Intermediate Similarity	0.7609	NPC80597
Intermediate Similarity	0.7609	NPC75540
Intermediate Similarity	0.7609	NPC211572
Intermediate Similarity	0.7609	NPC212376
Intermediate Similarity	0.7608	NPC72956
Intermediate Similarity	0.7604	NPC476491
Intermediate Similarity	0.76	NPC88315
Intermediate Similarity	0.76	NPC326422
Intermediate Similarity	0.7598	NPC52909
Intermediate Similarity	0.7598	NPC475935
Intermediate Similarity	0.7598	NPC94211
Intermediate Similarity	0.7598	NPC475506
Intermediate Similarity	0.7592	NPC161861
Intermediate Similarity	0.7592	NPC314603
Intermediate Similarity	0.759	NPC470205
Intermediate Similarity	0.7586	NPC220797
Intermediate Similarity	0.7586	NPC474318
Intermediate Similarity	0.7586	NPC201266
Intermediate Similarity	0.7586	NPC475914
Intermediate Similarity	0.7586	NPC268744
Intermediate Similarity	0.7586	NPC153123
Intermediate Similarity	0.7585	NPC225821
Intermediate Similarity	0.7585	NPC46225
Intermediate Similarity	0.7577	NPC15840
Intermediate Similarity	0.7574	NPC77555
Intermediate Similarity	0.7571	NPC6865
Intermediate Similarity	0.7571	NPC153980
Intermediate Similarity	0.7569	NPC288838
Intermediate Similarity	0.7568	NPC469785
Intermediate Similarity	0.7566	NPC56233
Intermediate Similarity	0.7566	NPC54988
Intermediate Similarity	0.7565	NPC151939
Intermediate Similarity	0.7565	NPC284775
Intermediate Similarity	0.7563	NPC478077
Intermediate Similarity	0.7561	NPC155143
Intermediate Similarity	0.7561	NPC476874
Intermediate Similarity	0.7561	NPC162730
Intermediate Similarity	0.7561	NPC474116
Intermediate Similarity	0.756	NPC234999
Intermediate Similarity	0.7558	NPC909
Intermediate Similarity	0.7558	NPC475338
Intermediate Similarity	0.7553	NPC311276
Intermediate Similarity	0.7549	NPC313985
Intermediate Similarity	0.7549	NPC166209
Intermediate Similarity	0.7549	NPC13456
Intermediate Similarity	0.7549	NPC195461
Intermediate Similarity	0.7549	NPC81654

Drug Structure

NPD5426 OpenBabel08211708292D 30 35 0 0 1 0 0 0 0 0999 V2000 -3.9034 -1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -0.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 0.7917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6441 1.4466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9543 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 1.7870 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 -2.6974 0.3101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -0.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 1.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 2.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 18 2 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 18 24 1 0 0 0 0 19 16 1 1 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 17 1 6 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000052; DNCL002130
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11494412
ChEBI
CAS Number

Drug Properties

Molecular Weight	369.15
ALogP	-1.7619
MLogP	3.44
XLogP	3.72
HDA	5
HBD	2
Rotatable Bonds	3
TPSA	70.38
RO5 Violation	0