NPASS drugs

Drug Information

Drug ID:	NPD7662
Drug Name:
Molecular Formula:	C32H28N4O3
Canonical SMILES:	Cc1cccc(c1)N=C(N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)CC(=O)c1ccccc1C)cccc2)O
Standard InCHI:	InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)/t30-/m0/s1
Standard InCHIKey:	YCXFHPUBGMMWJQ-PMERELPUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7662

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	292
0.1-0.2	1947
0.2-0.3	9567
0.3-0.4	12760
0.4-0.5	3882
0.5-0.6	2115
0.6-0.7	308
0.7-0.8	19
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	0.7529	NPC295021
Intermediate Similarity	0.7289	NPC2823
Intermediate Similarity	0.7267	NPC117032
Intermediate Similarity	0.7229	NPC207554
Intermediate Similarity	0.7195	NPC300299
Intermediate Similarity	0.7191	NPC471130
Intermediate Similarity	0.7175	NPC88970
Intermediate Similarity	0.716	NPC136002
Intermediate Similarity	0.7143	NPC84317
Intermediate Similarity	0.7113	NPC106118
Intermediate Similarity	0.7104	NPC471743
Intermediate Similarity	0.7062	NPC154478
Intermediate Similarity	0.7059	NPC21429
Intermediate Similarity	0.7053	NPC324091
Intermediate Similarity	0.7035	NPC471155
Intermediate Similarity	0.7021	NPC133003
Intermediate Similarity	0.7005	NPC470205
Intermediate Similarity	0.7	NPC473666
Intermediate Similarity	0.7	NPC270241
Remote Similarity	0.6985	NPC225400
Remote Similarity	0.6982	NPC471574
Remote Similarity	0.6964	NPC83214
Remote Similarity	0.695	NPC470786
Remote Similarity	0.695	NPC472538
Remote Similarity	0.6944	NPC113056
Remote Similarity	0.6944	NPC138293
Remote Similarity	0.6902	NPC242269
Remote Similarity	0.6895	NPC141612
Remote Similarity	0.6895	NPC135601
Remote Similarity	0.6895	NPC17273
Remote Similarity	0.6894	NPC192533
Remote Similarity	0.6882	NPC14849
Remote Similarity	0.6848	NPC355
Remote Similarity	0.6826	NPC162417
Remote Similarity	0.6826	NPC316104
Remote Similarity	0.6816	NPC222029
Remote Similarity	0.6816	NPC104345
Remote Similarity	0.6816	NPC471191
Remote Similarity	0.6788	NPC472245
Remote Similarity	0.6786	NPC472540
Remote Similarity	0.6786	NPC472539
Remote Similarity	0.6786	NPC470787
Remote Similarity	0.678	NPC471194
Remote Similarity	0.678	NPC153980
Remote Similarity	0.678	NPC6865
Remote Similarity	0.678	NPC471193
Remote Similarity	0.6778	NPC276085
Remote Similarity	0.6774	NPC328611
Remote Similarity	0.6755	NPC182057
Remote Similarity	0.6755	NPC474041
Remote Similarity	0.6755	NPC131450
Remote Similarity	0.6755	NPC147298
Remote Similarity	0.6753	NPC276430
Remote Similarity	0.6751	NPC472542
Remote Similarity	0.6751	NPC472541
Remote Similarity	0.6751	NPC471199
Remote Similarity	0.6746	NPC325599
Remote Similarity	0.6737	NPC117027
Remote Similarity	0.6732	NPC72956
Remote Similarity	0.6727	NPC150863
Remote Similarity	0.6723	NPC66936
Remote Similarity	0.6716	NPC295548
Remote Similarity	0.6716	NPC317701
Remote Similarity	0.6708	NPC257490
Remote Similarity	0.6707	NPC207428
Remote Similarity	0.6707	NPC53044
Remote Similarity	0.6699	NPC248601
Remote Similarity	0.6687	NPC226143
Remote Similarity	0.6686	NPC471164
Remote Similarity	0.6684	NPC248862
Remote Similarity	0.6667	NPC476460
Remote Similarity	0.6667	NPC189116
Remote Similarity	0.6649	NPC475607
Remote Similarity	0.6648	NPC254798
Remote Similarity	0.6632	NPC88110
Remote Similarity	0.6627	NPC209389
Remote Similarity	0.6615	NPC471195
Remote Similarity	0.6615	NPC471196
Remote Similarity	0.6615	NPC477003
Remote Similarity	0.6614	NPC474081
Remote Similarity	0.6613	NPC471943
Remote Similarity	0.661	NPC109787
Remote Similarity	0.661	NPC237649
Remote Similarity	0.661	NPC300596
Remote Similarity	0.6603	NPC471192
Remote Similarity	0.6596	NPC475594
Remote Similarity	0.6591	NPC324445
Remote Similarity	0.6587	NPC314431
Remote Similarity	0.6587	NPC280807
Remote Similarity	0.6584	NPC291962
Remote Similarity	0.6584	NPC177684
Remote Similarity	0.6582	NPC92803
Remote Similarity	0.6566	NPC476950
Remote Similarity	0.6564	NPC18890
Remote Similarity	0.6564	NPC268534
Remote Similarity	0.6557	NPC27904
Remote Similarity	0.6545	NPC16659
Remote Similarity	0.6543	NPC161956
Remote Similarity	0.6543	NPC161861
Remote Similarity	0.6543	NPC179605
Remote Similarity	0.6543	NPC279385
Remote Similarity	0.6543	NPC112373
Remote Similarity	0.6543	NPC258531
Remote Similarity	0.6531	NPC313293
Remote Similarity	0.6524	NPC254698
Remote Similarity	0.6512	NPC122553
Remote Similarity	0.6509	NPC40364
Remote Similarity	0.6506	NPC322433
Remote Similarity	0.6505	NPC285192
Remote Similarity	0.6503	NPC103292
Remote Similarity	0.6495	NPC307396
Remote Similarity	0.6495	NPC476341
Remote Similarity	0.6492	NPC475761
Remote Similarity	0.6492	NPC265710
Remote Similarity	0.6488	NPC9856
Remote Similarity	0.6477	NPC470317
Remote Similarity	0.6474	NPC151635
Remote Similarity	0.6468	NPC34837
Remote Similarity	0.6467	NPC68650
Remote Similarity	0.6465	NPC272458
Remote Similarity	0.6465	NPC216550
Remote Similarity	0.6464	NPC281094
Remote Similarity	0.6462	NPC94752
Remote Similarity	0.6457	NPC472241
Remote Similarity	0.6453	NPC471944
Remote Similarity	0.645	NPC79356
Remote Similarity	0.645	NPC126458
Remote Similarity	0.645	NPC102592
Remote Similarity	0.6445	NPC322064
Remote Similarity	0.644	NPC284775
Remote Similarity	0.644	NPC157583
Remote Similarity	0.6437	NPC472243
Remote Similarity	0.6437	NPC315051
Remote Similarity	0.6436	NPC472118
Remote Similarity	0.6416	NPC132636
Remote Similarity	0.6415	NPC471197
Remote Similarity	0.6406	NPC11126
Remote Similarity	0.6385	NPC471198
Remote Similarity	0.6383	NPC70949
Remote Similarity	0.6383	NPC63047
Remote Similarity	0.6383	NPC475248
Remote Similarity	0.6382	NPC47190
Remote Similarity	0.6379	NPC469560
Remote Similarity	0.6374	NPC471132
Remote Similarity	0.6373	NPC91179
Remote Similarity	0.6364	NPC71132
Remote Similarity	0.6364	NPC39818
Remote Similarity	0.6359	NPC228835
Remote Similarity	0.6358	NPC313449
Remote Similarity	0.6354	NPC240088
Remote Similarity	0.6354	NPC473380
Remote Similarity	0.6354	NPC237188
Remote Similarity	0.635	NPC304203
Remote Similarity	0.635	NPC326422
Remote Similarity	0.6348	NPC472242
Remote Similarity	0.6347	NPC470343
Remote Similarity	0.6347	NPC472244
Remote Similarity	0.6344	NPC289776
Remote Similarity	0.6344	NPC191863
Remote Similarity	0.6344	NPC133470
Remote Similarity	0.6335	NPC469529
Remote Similarity	0.6328	NPC478040
Remote Similarity	0.6327	NPC308931
Remote Similarity	0.6327	NPC99939
Remote Similarity	0.6321	NPC475094
Remote Similarity	0.6313	NPC478039
Remote Similarity	0.631	NPC21174
Remote Similarity	0.631	NPC271797
Remote Similarity	0.6298	NPC473329
Remote Similarity	0.6294	NPC194562
Remote Similarity	0.6292	NPC314186
Remote Similarity	0.6289	NPC286994
Remote Similarity	0.6283	NPC252572
Remote Similarity	0.6274	NPC471741
Remote Similarity	0.6268	NPC116555
Remote Similarity	0.6267	NPC220851
Remote Similarity	0.6258	NPC192209
Remote Similarity	0.6257	NPC476231
Remote Similarity	0.6257	NPC194881
Remote Similarity	0.6256	NPC191415
Remote Similarity	0.6256	NPC167710
Remote Similarity	0.625	NPC79698
Remote Similarity	0.625	NPC272174
Remote Similarity	0.625	NPC130251
Remote Similarity	0.6242	NPC27833
Remote Similarity	0.6238	NPC198401
Remote Similarity	0.6235	NPC288232
Remote Similarity	0.6231	NPC255909
Remote Similarity	0.6226	NPC470702
Remote Similarity	0.6226	NPC473218
Remote Similarity	0.6222	NPC470440
Remote Similarity	0.6221	NPC474896
Remote Similarity	0.622	NPC220698
Remote Similarity	0.6216	NPC94167
Remote Similarity	0.6216	NPC172937
Remote Similarity	0.6215	NPC301760
Remote Similarity	0.6215	NPC316202
Remote Similarity	0.6211	NPC473484
Remote Similarity	0.6205	NPC475685
Remote Similarity	0.6205	NPC475915

Drug Structure

NPD7662 OpenBabel08211712032D 41 45 0 0 1 0 0 0 0 0999 V2000 4.7314 -3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8127 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -2.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 3.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 -1.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 2.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 3.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 -1.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -1.7818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2948 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -1.7818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -1.8565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2314 -2.6478 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 -0.4450 1.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -1.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -3.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -3.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -4.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 16 25 2 0 0 0 0 17 26 2 0 0 0 0 18 27 2 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 28 1 0 0 0 0 20 36 1 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 24 33 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 36 1 0 0 0 0 28 37 2 0 0 0 0 29 34 2 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 6 0 0 0 31 36 1 0 0 0 0 31 38 2 0 0 0 0 32 33 2 3 0 0 0 32 35 1 0 0 0 0 32 39 1 0 0 0 0 35 40 1 0 0 0 0 39 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002156
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122130
ChEBI
CAS Number

Drug Properties

Molecular Weight	516.22
ALogP	0.1411
MLogP	4.21
XLogP	10.315
HDA	7
HBD	2
Rotatable Bonds	10
TPSA	94.36
RO5 Violation	1