NPASS drugs

Drug Information

Drug ID:	NPD3771
Drug Name:	Vatalanib
Molecular Formula:	C20H15ClN4
Canonical SMILES:	Clc1ccc(cc1)Nc1nnc(c2c1cccc2)Cc1ccncc1
Standard InCHI:	InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
Standard InCHIKey:	YCOYDOIWSSHVCK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3771

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	1085
0.1-0.2	11232
0.2-0.3	13091
0.3-0.4	2693
0.4-0.5	1421
0.5-0.6	1088
0.6-0.7	259
0.7-0.8	21
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	0.7353	NPC315348
Intermediate Similarity	0.7353	NPC32002
Intermediate Similarity	0.7238	NPC470203
Intermediate Similarity	0.7222	NPC477591
Intermediate Similarity	0.7207	NPC476464
Intermediate Similarity	0.7204	NPC471579
Intermediate Similarity	0.7182	NPC470204
Intermediate Similarity	0.7143	NPC314919
Intermediate Similarity	0.7143	NPC86288
Intermediate Similarity	0.7135	NPC470233
Intermediate Similarity	0.7095	NPC325903
Intermediate Similarity	0.7088	NPC122141
Intermediate Similarity	0.7088	NPC215584
Intermediate Similarity	0.7088	NPC44773
Intermediate Similarity	0.7083	NPC282398
Intermediate Similarity	0.7041	NPC101165
Intermediate Similarity	0.7035	NPC314102
Intermediate Similarity	0.7035	NPC251722
Intermediate Similarity	0.7021	NPC317054
Intermediate Similarity	0.7006	NPC143872
Intermediate Similarity	0.7006	NPC288838
Remote Similarity	0.6994	NPC169433
Remote Similarity	0.6971	NPC476454
Remote Similarity	0.6957	NPC225018
Remote Similarity	0.6954	NPC316018
Remote Similarity	0.6954	NPC315617
Remote Similarity	0.6954	NPC314058
Remote Similarity	0.6954	NPC316359
Remote Similarity	0.6952	NPC116961
Remote Similarity	0.6915	NPC201634
Remote Similarity	0.691	NPC63545
Remote Similarity	0.6906	NPC138842
Remote Similarity	0.6895	NPC280852
Remote Similarity	0.6891	NPC83381
Remote Similarity	0.6889	NPC53947
Remote Similarity	0.6886	NPC146373
Remote Similarity	0.6886	NPC166424
Remote Similarity	0.6886	NPC245244
Remote Similarity	0.6872	NPC201380
Remote Similarity	0.6872	NPC469811
Remote Similarity	0.6872	NPC179787
Remote Similarity	0.6868	NPC476219
Remote Similarity	0.6848	NPC56765
Remote Similarity	0.6833	NPC321911
Remote Similarity	0.6828	NPC317105
Remote Similarity	0.6796	NPC40070
Remote Similarity	0.6793	NPC216643
Remote Similarity	0.6782	NPC96102
Remote Similarity	0.6768	NPC143603
Remote Similarity	0.6768	NPC91958
Remote Similarity	0.6766	NPC46358
Remote Similarity	0.676	NPC204141
Remote Similarity	0.6753	NPC307191
Remote Similarity	0.6743	NPC84911
Remote Similarity	0.6743	NPC105127
Remote Similarity	0.6723	NPC469767
Remote Similarity	0.6723	NPC469784
Remote Similarity	0.6723	NPC469768
Remote Similarity	0.6723	NPC469779
Remote Similarity	0.6723	NPC469783
Remote Similarity	0.6723	NPC469780
Remote Similarity	0.6723	NPC469761
Remote Similarity	0.6703	NPC286427
Remote Similarity	0.6686	NPC29886
Remote Similarity	0.6686	NPC69914
Remote Similarity	0.6686	NPC261195
Remote Similarity	0.6685	NPC469766
Remote Similarity	0.6684	NPC108011
Remote Similarity	0.6667	NPC110126
Remote Similarity	0.6667	NPC318065
Remote Similarity	0.6667	NPC73767
Remote Similarity	0.6667	NPC92796
Remote Similarity	0.6667	NPC41257
Remote Similarity	0.6667	NPC135141
Remote Similarity	0.6667	NPC206819
Remote Similarity	0.6631	NPC229173
Remote Similarity	0.6629	NPC279081
Remote Similarity	0.6628	NPC476131
Remote Similarity	0.6627	NPC476322
Remote Similarity	0.6613	NPC167635
Remote Similarity	0.6613	NPC236711
Remote Similarity	0.6613	NPC193740
Remote Similarity	0.6595	NPC476297
Remote Similarity	0.658	NPC297034
Remote Similarity	0.6579	NPC49217
Remote Similarity	0.6573	NPC88097
Remote Similarity	0.6561	NPC90723
Remote Similarity	0.6556	NPC190296
Remote Similarity	0.6554	NPC125746
Remote Similarity	0.6552	NPC82295
Remote Similarity	0.6536	NPC230002
Remote Similarity	0.6529	NPC27740
Remote Similarity	0.6526	NPC17751
Remote Similarity	0.6526	NPC280864
Remote Similarity	0.6522	NPC469308
Remote Similarity	0.6517	NPC231536
Remote Similarity	0.6515	NPC467063
Remote Similarity	0.6505	NPC120070
Remote Similarity	0.6503	NPC470111
Remote Similarity	0.649	NPC471617
Remote Similarity	0.6489	NPC474880
Remote Similarity	0.6489	NPC221786
Remote Similarity	0.6489	NPC475990
Remote Similarity	0.6484	NPC314372
Remote Similarity	0.6484	NPC159856
Remote Similarity	0.648	NPC316811
Remote Similarity	0.6467	NPC54102
Remote Similarity	0.6467	NPC162689
Remote Similarity	0.6464	NPC20144
Remote Similarity	0.6461	NPC150259
Remote Similarity	0.6461	NPC471312
Remote Similarity	0.6457	NPC471322
Remote Similarity	0.6457	NPC256893
Remote Similarity	0.6443	NPC477611
Remote Similarity	0.6441	NPC198988
Remote Similarity	0.644	NPC274229
Remote Similarity	0.6436	NPC469897
Remote Similarity	0.6432	NPC24678
Remote Similarity	0.6432	NPC33421
Remote Similarity	0.6432	NPC105818
Remote Similarity	0.6429	NPC59269
Remote Similarity	0.6429	NPC237188
Remote Similarity	0.6425	NPC474897
Remote Similarity	0.6425	NPC194411
Remote Similarity	0.642	NPC473930
Remote Similarity	0.6413	NPC471957
Remote Similarity	0.6413	NPC21605
Remote Similarity	0.6412	NPC329825
Remote Similarity	0.6407	NPC471402
Remote Similarity	0.6407	NPC240136
Remote Similarity	0.6407	NPC297486
Remote Similarity	0.6404	NPC325252
Remote Similarity	0.6389	NPC312092
Remote Similarity	0.6387	NPC478184
Remote Similarity	0.6386	NPC84268
Remote Similarity	0.6383	NPC51054
Remote Similarity	0.6379	NPC89490
Remote Similarity	0.6373	NPC63751
Remote Similarity	0.6364	NPC25008
Remote Similarity	0.6364	NPC73952
Remote Similarity	0.6364	NPC16659
Remote Similarity	0.6364	NPC469760
Remote Similarity	0.6364	NPC469765
Remote Similarity	0.6364	NPC259644
Remote Similarity	0.6364	NPC469786
Remote Similarity	0.6364	NPC469763
Remote Similarity	0.6358	NPC250361
Remote Similarity	0.6354	NPC284635
Remote Similarity	0.6354	NPC2949
Remote Similarity	0.6354	NPC115611
Remote Similarity	0.6354	NPC2165
Remote Similarity	0.6354	NPC59084
Remote Similarity	0.6354	NPC195507
Remote Similarity	0.6345	NPC473380
Remote Similarity	0.6345	NPC240088
Remote Similarity	0.6343	NPC475090
Remote Similarity	0.6343	NPC329896
Remote Similarity	0.6343	NPC475105
Remote Similarity	0.634	NPC97343
Remote Similarity	0.6337	NPC122718
Remote Similarity	0.633	NPC70922
Remote Similarity	0.633	NPC212376
Remote Similarity	0.633	NPC211572
Remote Similarity	0.633	NPC75540
Remote Similarity	0.633	NPC80597
Remote Similarity	0.6327	NPC37423
Remote Similarity	0.6327	NPC275305
Remote Similarity	0.6321	NPC56233
Remote Similarity	0.6319	NPC473868
Remote Similarity	0.6319	NPC63157
Remote Similarity	0.6316	NPC293487
Remote Similarity	0.6313	NPC265710
Remote Similarity	0.631	NPC470823
Remote Similarity	0.631	NPC216713
Remote Similarity	0.6308	NPC82331
Remote Similarity	0.6307	NPC22079
Remote Similarity	0.6302	NPC247987
Remote Similarity	0.6302	NPC478182
Remote Similarity	0.6296	NPC115049
Remote Similarity	0.6296	NPC469785
Remote Similarity	0.6294	NPC474958
Remote Similarity	0.6286	NPC473762
Remote Similarity	0.6279	NPC290094
Remote Similarity	0.6277	NPC141926
Remote Similarity	0.6277	NPC200214
Remote Similarity	0.6271	NPC475450
Remote Similarity	0.6263	NPC68354
Remote Similarity	0.6263	NPC157583
Remote Similarity	0.6263	NPC469762
Remote Similarity	0.6257	NPC265605
Remote Similarity	0.6257	NPC48564
Remote Similarity	0.6257	NPC182570
Remote Similarity	0.625	NPC148140
Remote Similarity	0.625	NPC473587
Remote Similarity	0.6244	NPC280297
Remote Similarity	0.6243	NPC34844
Remote Similarity	0.6238	NPC99939
Remote Similarity	0.6238	NPC308931
Remote Similarity	0.6238	NPC15102
Remote Similarity	0.6237	NPC478183

Drug Structure

NPD3771 OpenBabel08211704332D 26 29 0 0 0 0 0 0 0 0999 V2000 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 -2.5000 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 -3.4641 -1.0000 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 -2.5981 -1.5000 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 3.4641 -1.0000 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 4.3301 -1.5000 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 3.4641 0.0000 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 -1.7321 -1.0000 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 -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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 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 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005636; DCL000348
DrugBank	DB04879
ChEMBL	CHEMBL101253
IUPHAR/BPS
PharmaGKB	PA7001
KEGG Drug
PubChem CID	151194
ChEBI	90620
CAS Number	212141-54-3

Drug Properties

Molecular Weight	346.10
ALogP	0.6451
MLogP	3.11
XLogP	5.987
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	50.7
RO5 Violation	1