NPASS drugs

Drug Information

Drug ID:	NPD7408
Drug Name:	Rebastinib
Molecular Formula:	C30H28FN7O3
Canonical SMILES:	CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)N=C(Nc1cc(nn1c1ccc2c(c1)cccn2)C(C)(C)C)O
Standard InCHI:	InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
Standard InCHIKey:	WVXNSAVVKYZVOE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7408

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	577
0.1-0.2	4472
0.2-0.3	8650
0.3-0.4	12053
0.4-0.5	2838
0.5-0.6	1832
0.6-0.7	467
0.7-0.8	1
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	0.7031	NPC157931
Remote Similarity	0.6985	NPC101350
Remote Similarity	0.6965	NPC257851
Remote Similarity	0.6947	NPC235685
Remote Similarity	0.6938	NPC471762
Remote Similarity	0.6938	NPC66777
Remote Similarity	0.6929	NPC323969
Remote Similarity	0.6923	NPC196718
Remote Similarity	0.6914	NPC322482
Remote Similarity	0.6912	NPC63109
Remote Similarity	0.6866	NPC161801
Remote Similarity	0.6858	NPC102593
Remote Similarity	0.6848	NPC130570
Remote Similarity	0.684	NPC63971
Remote Similarity	0.684	NPC91868
Remote Similarity	0.6838	NPC62995
Remote Similarity	0.6825	NPC74619
Remote Similarity	0.6813	NPC53534
Remote Similarity	0.6809	NPC216612
Remote Similarity	0.679	NPC56271
Remote Similarity	0.6783	NPC122436
Remote Similarity	0.678	NPC477549
Remote Similarity	0.6768	NPC180504
Remote Similarity	0.676	NPC476465
Remote Similarity	0.6758	NPC168209
Remote Similarity	0.6754	NPC142385
Remote Similarity	0.6745	NPC469727
Remote Similarity	0.6732	NPC237740
Remote Similarity	0.6693	NPC213530
Remote Similarity	0.6693	NPC193267
Remote Similarity	0.668	NPC175150
Remote Similarity	0.668	NPC27041
Remote Similarity	0.668	NPC243633
Remote Similarity	0.6667	NPC152620
Remote Similarity	0.6667	NPC207686
Remote Similarity	0.6667	NPC472099
Remote Similarity	0.6654	NPC171393
Remote Similarity	0.6654	NPC295452
Remote Similarity	0.6654	NPC72905
Remote Similarity	0.6653	NPC243850
Remote Similarity	0.6642	NPC141053
Remote Similarity	0.6641	NPC322064
Remote Similarity	0.664	NPC167860
Remote Similarity	0.664	NPC123976
Remote Similarity	0.6629	NPC260434
Remote Similarity	0.6615	NPC220851
Remote Similarity	0.6606	NPC258048
Remote Similarity	0.6605	NPC78609
Remote Similarity	0.6596	NPC77101
Remote Similarity	0.6594	NPC303374
Remote Similarity	0.6588	NPC471603
Remote Similarity	0.6574	NPC314222
Remote Similarity	0.6574	NPC196449
Remote Similarity	0.6569	NPC51854
Remote Similarity	0.6567	NPC15801
Remote Similarity	0.6561	NPC287208
Remote Similarity	0.6561	NPC82548
Remote Similarity	0.6553	NPC314954
Remote Similarity	0.6545	NPC137353
Remote Similarity	0.654	NPC132631
Remote Similarity	0.654	NPC103687
Remote Similarity	0.6535	NPC174672
Remote Similarity	0.6533	NPC9729
Remote Similarity	0.6523	NPC478006
Remote Similarity	0.6513	NPC60621
Remote Similarity	0.6509	NPC26543
Remote Similarity	0.6508	NPC285558
Remote Similarity	0.65	NPC48317
Remote Similarity	0.6493	NPC182222
Remote Similarity	0.6486	NPC305984
Remote Similarity	0.6484	NPC242923
Remote Similarity	0.6484	NPC208284
Remote Similarity	0.6484	NPC208522
Remote Similarity	0.6482	NPC472064
Remote Similarity	0.648	NPC315957
Remote Similarity	0.6479	NPC49547
Remote Similarity	0.6479	NPC478009
Remote Similarity	0.6479	NPC478010
Remote Similarity	0.6475	NPC272174
Remote Similarity	0.6471	NPC174758
Remote Similarity	0.6466	NPC115595
Remote Similarity	0.646	NPC178858
Remote Similarity	0.6457	NPC270918
Remote Similarity	0.6457	NPC315499
Remote Similarity	0.6457	NPC193238
Remote Similarity	0.6453	NPC187145
Remote Similarity	0.6447	NPC75179
Remote Similarity	0.6447	NPC316224
Remote Similarity	0.6445	NPC470020
Remote Similarity	0.6444	NPC315467
Remote Similarity	0.6439	NPC314882
Remote Similarity	0.6437	NPC307963
Remote Similarity	0.6434	NPC148889
Remote Similarity	0.6431	NPC116555
Remote Similarity	0.6429	NPC194740
Remote Similarity	0.6426	NPC78767
Remote Similarity	0.6426	NPC473814
Remote Similarity	0.6423	NPC267811
Remote Similarity	0.6418	NPC101543
Remote Similarity	0.6418	NPC477516
Remote Similarity	0.6418	NPC469554
Remote Similarity	0.6415	NPC470018
Remote Similarity	0.6414	NPC19872
Remote Similarity	0.6414	NPC176538
Remote Similarity	0.6409	NPC50562
Remote Similarity	0.6397	NPC41501
Remote Similarity	0.6395	NPC471194
Remote Similarity	0.6395	NPC6865
Remote Similarity	0.6395	NPC471193
Remote Similarity	0.6395	NPC153980
Remote Similarity	0.6393	NPC478083
Remote Similarity	0.6391	NPC478078
Remote Similarity	0.6391	NPC74575
Remote Similarity	0.6388	NPC474896
Remote Similarity	0.6385	NPC67658
Remote Similarity	0.6385	NPC152768
Remote Similarity	0.6385	NPC148183
Remote Similarity	0.6384	NPC472061
Remote Similarity	0.6381	NPC477112
Remote Similarity	0.6381	NPC309845
Remote Similarity	0.6378	NPC327592
Remote Similarity	0.6367	NPC311906
Remote Similarity	0.6364	NPC31097
Remote Similarity	0.636	NPC74153
Remote Similarity	0.636	NPC30540
Remote Similarity	0.6357	NPC472435
Remote Similarity	0.6357	NPC279189
Remote Similarity	0.6357	NPC72956
Remote Similarity	0.6357	NPC200553
Remote Similarity	0.6353	NPC317373
Remote Similarity	0.635	NPC276657
Remote Similarity	0.6349	NPC121772
Remote Similarity	0.6347	NPC295228
Remote Similarity	0.6346	NPC146976
Remote Similarity	0.6346	NPC477979
Remote Similarity	0.6345	NPC93390
Remote Similarity	0.6343	NPC470730
Remote Similarity	0.6343	NPC326363
Remote Similarity	0.6343	NPC477175
Remote Similarity	0.6341	NPC472289
Remote Similarity	0.6339	NPC317701
Remote Similarity	0.6336	NPC264285
Remote Similarity	0.6336	NPC96321
Remote Similarity	0.6332	NPC264176
Remote Similarity	0.6332	NPC472098
Remote Similarity	0.6326	NPC280799
Remote Similarity	0.6324	NPC232727
Remote Similarity	0.6324	NPC184225
Remote Similarity	0.6322	NPC274982
Remote Similarity	0.6322	NPC177996
Remote Similarity	0.6322	NPC147983
Remote Similarity	0.632	NPC475859
Remote Similarity	0.632	NPC475969
Remote Similarity	0.632	NPC160666
Remote Similarity	0.632	NPC194967
Remote Similarity	0.6318	NPC17437
Remote Similarity	0.6318	NPC123839
Remote Similarity	0.6316	NPC132385
Remote Similarity	0.6316	NPC76748
Remote Similarity	0.6314	NPC475070
Remote Similarity	0.6314	NPC99891
Remote Similarity	0.6312	NPC308906
Remote Similarity	0.6312	NPC74360
Remote Similarity	0.631	NPC478011
Remote Similarity	0.631	NPC478012
Remote Similarity	0.631	NPC325976
Remote Similarity	0.6308	NPC236668
Remote Similarity	0.6304	NPC266249
Remote Similarity	0.6304	NPC472434
Remote Similarity	0.6299	NPC472062
Remote Similarity	0.6299	NPC472069
Remote Similarity	0.6299	NPC472063
Remote Similarity	0.6298	NPC304926
Remote Similarity	0.6298	NPC476041
Remote Similarity	0.6296	NPC165743
Remote Similarity	0.6295	NPC267928
Remote Similarity	0.6294	NPC314056
Remote Similarity	0.6292	NPC2497
Remote Similarity	0.6292	NPC319232
Remote Similarity	0.6292	NPC24370
Remote Similarity	0.6291	NPC478081
Remote Similarity	0.6291	NPC39092
Remote Similarity	0.629	NPC216369
Remote Similarity	0.629	NPC472436
Remote Similarity	0.629	NPC92111
Remote Similarity	0.6289	NPC314176
Remote Similarity	0.6287	NPC162002
Remote Similarity	0.6284	NPC16066
Remote Similarity	0.6284	NPC50511
Remote Similarity	0.6283	NPC116622
Remote Similarity	0.6279	NPC472070
Remote Similarity	0.6275	NPC296527
Remote Similarity	0.6273	NPC329631
Remote Similarity	0.6269	NPC186351
Remote Similarity	0.6269	NPC318299
Remote Similarity	0.6269	NPC118940
Remote Similarity	0.6265	NPC324149
Remote Similarity	0.6265	NPC216550
Remote Similarity	0.6265	NPC321428
Remote Similarity	0.6264	NPC184680

Drug Structure

NPD7408 OpenBabel08211712022D 44 48 0 0 0 0 0 0 0 0999 V2000 -2.8103 2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6032 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -3.5878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 -0.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6032 -2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -1.5878 0.0000 N 0 0 0 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 -0.3090 0.9511 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 -8.6032 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 0.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -3.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 2 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 23 2 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 33 2 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 2 0 0 0 0 18 23 1 0 0 0 0 19 38 1 0 0 0 0 20 41 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 24 35 1 0 0 0 0 25 28 1 0 0 0 0 25 34 2 0 0 0 0 26 30 1 0 0 0 0 26 37 2 0 0 0 0 27 36 1 0 0 0 0 27 38 1 0 0 0 0 28 32 1 0 0 0 0 28 39 2 0 0 0 0 29 35 2 3 0 0 0 29 36 1 0 0 0 0 29 40 1 0 0 0 0 32 42 1 0 0 0 0 36 43 1 0 0 0 0 37 38 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002117
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25066467
ChEBI
CAS Number

Drug Properties

Molecular Weight	553.22
ALogP	1.288
MLogP	3.55
XLogP	6.53
HDA	9
HBD	3
Rotatable Bonds	15
TPSA	126.03
RO5 Violation	1