NPASS drugs

Drug Information

Drug ID:	NPD7176
Drug Name:
Molecular Formula:	C29H27N7O4S
Canonical SMILES:	Cc1cc(ccc1Oc1ccn2c(c1)ncn2)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C
Standard InCHI:	InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
Standard InCHIKey:	QVMNYGOVNWWFKF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7176

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	698
0.1-0.2	5469
0.2-0.3	8098
0.3-0.4	11701
0.4-0.5	2970
0.5-0.6	1605
0.6-0.7	346
0.7-0.8	3
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	0.7059	NPC180504
Intermediate Similarity	0.7042	NPC74619
Intermediate Similarity	0.704	NPC142385
Remote Similarity	0.6972	NPC53534
Remote Similarity	0.6952	NPC322482
Remote Similarity	0.6944	NPC152620
Remote Similarity	0.6889	NPC130570
Remote Similarity	0.6888	NPC63109
Remote Similarity	0.6882	NPC72905
Remote Similarity	0.6835	NPC101350
Remote Similarity	0.6831	NPC137353
Remote Similarity	0.6821	NPC295452
Remote Similarity	0.6821	NPC171393
Remote Similarity	0.6799	NPC235685
Remote Similarity	0.679	NPC216612
Remote Similarity	0.6777	NPC470018
Remote Similarity	0.6775	NPC49547
Remote Similarity	0.6738	NPC15801
Remote Similarity	0.6736	NPC478083
Remote Similarity	0.6715	NPC196718
Remote Similarity	0.6714	NPC208522
Remote Similarity	0.6713	NPC258048
Remote Similarity	0.6691	NPC280799
Remote Similarity	0.6678	NPC51854
Remote Similarity	0.6667	NPC39370
Remote Similarity	0.6655	NPC102593
Remote Similarity	0.6655	NPC132385
Remote Similarity	0.6655	NPC473186
Remote Similarity	0.6655	NPC56271
Remote Similarity	0.6643	NPC270515
Remote Similarity	0.6643	NPC9729
Remote Similarity	0.663	NPC74575
Remote Similarity	0.6589	NPC77101
Remote Similarity	0.6589	NPC478012
Remote Similarity	0.6585	NPC478081
Remote Similarity	0.657	NPC478078
Remote Similarity	0.657	NPC157931
Remote Similarity	0.6568	NPC62995
Remote Similarity	0.6566	NPC478013
Remote Similarity	0.6551	NPC17437
Remote Similarity	0.6549	NPC477066
Remote Similarity	0.6547	NPC315822
Remote Similarity	0.6547	NPC314954
Remote Similarity	0.6543	NPC208284
Remote Similarity	0.6538	NPC78609
Remote Similarity	0.6534	NPC132631
Remote Similarity	0.6534	NPC103687
Remote Similarity	0.6533	NPC472099
Remote Similarity	0.6531	NPC50511
Remote Similarity	0.6531	NPC237740
Remote Similarity	0.6528	NPC63971
Remote Similarity	0.6528	NPC91868
Remote Similarity	0.6526	NPC39092
Remote Similarity	0.6526	NPC478082
Remote Similarity	0.6526	NPC477067
Remote Similarity	0.6525	NPC470017
Remote Similarity	0.6522	NPC122436
Remote Similarity	0.6519	NPC150447
Remote Similarity	0.6516	NPC475666
Remote Similarity	0.6511	NPC187145
Remote Similarity	0.6509	NPC198503
Remote Similarity	0.6507	NPC36405
Remote Similarity	0.6502	NPC472061
Remote Similarity	0.65	NPC260434
Remote Similarity	0.6496	NPC48317
Remote Similarity	0.6493	NPC161801
Remote Similarity	0.6487	NPC471762
Remote Similarity	0.6481	NPC81939
Remote Similarity	0.6479	NPC30540
Remote Similarity	0.6478	NPC478011
Remote Similarity	0.6477	NPC469554
Remote Similarity	0.6465	NPC314056
Remote Similarity	0.6459	NPC314222
Remote Similarity	0.6459	NPC196449
Remote Similarity	0.6458	NPC178858
Remote Similarity	0.6457	NPC314176
Remote Similarity	0.6448	NPC26543
Remote Similarity	0.6447	NPC170114
Remote Similarity	0.6444	NPC470020
Remote Similarity	0.6444	NPC6786
Remote Similarity	0.6431	NPC24802
Remote Similarity	0.6431	NPC476465
Remote Similarity	0.6426	NPC210434
Remote Similarity	0.6418	NPC101543
Remote Similarity	0.6418	NPC45190
Remote Similarity	0.6418	NPC207686
Remote Similarity	0.6418	NPC300156
Remote Similarity	0.6413	NPC276657
Remote Similarity	0.6411	NPC473540
Remote Similarity	0.641	NPC470549
Remote Similarity	0.6406	NPC24019
Remote Similarity	0.64	NPC46561
Remote Similarity	0.6396	NPC141053
Remote Similarity	0.6396	NPC329631
Remote Similarity	0.6396	NPC22481
Remote Similarity	0.6387	NPC152768
Remote Similarity	0.6387	NPC148183
Remote Similarity	0.6386	NPC470022
Remote Similarity	0.6383	NPC477112
Remote Similarity	0.6383	NPC160666
Remote Similarity	0.6381	NPC327592
Remote Similarity	0.6376	NPC148889
Remote Similarity	0.637	NPC66777
Remote Similarity	0.6367	NPC478010
Remote Similarity	0.6364	NPC169402
Remote Similarity	0.6361	NPC478080
Remote Similarity	0.6361	NPC303374
Remote Similarity	0.6357	NPC317373
Remote Similarity	0.6351	NPC473187
Remote Similarity	0.6351	NPC108342
Remote Similarity	0.6348	NPC278525
Remote Similarity	0.6337	NPC318299
Remote Similarity	0.6337	NPC310211
Remote Similarity	0.6337	NPC308137
Remote Similarity	0.6336	NPC165964
Remote Similarity	0.6335	NPC257851
Remote Similarity	0.6333	NPC4687
Remote Similarity	0.6333	NPC249583
Remote Similarity	0.6332	NPC316756
Remote Similarity	0.633	NPC89549
Remote Similarity	0.6329	NPC182907
Remote Similarity	0.6329	NPC189903
Remote Similarity	0.6327	NPC244543
Remote Similarity	0.6325	NPC474688
Remote Similarity	0.6324	NPC123976
Remote Similarity	0.6324	NPC167860
Remote Similarity	0.6324	NPC471304
Remote Similarity	0.632	NPC285558
Remote Similarity	0.6314	NPC317752
Remote Similarity	0.6312	NPC194740
Remote Similarity	0.6308	NPC144452
Remote Similarity	0.6308	NPC16352
Remote Similarity	0.6304	NPC305984
Remote Similarity	0.6296	NPC478006
Remote Similarity	0.6295	NPC150239
Remote Similarity	0.6295	NPC225279
Remote Similarity	0.6295	NPC323969
Remote Similarity	0.6291	NPC116238
Remote Similarity	0.629	NPC116622
Remote Similarity	0.6285	NPC41501
Remote Similarity	0.6282	NPC96321
Remote Similarity	0.6277	NPC118940
Remote Similarity	0.6277	NPC472098
Remote Similarity	0.6272	NPC60621
Remote Similarity	0.6268	NPC475253
Remote Similarity	0.6264	NPC194967
Remote Similarity	0.6264	NPC309845
Remote Similarity	0.6259	NPC253675
Remote Similarity	0.6259	NPC90875
Remote Similarity	0.6259	NPC213530
Remote Similarity	0.6259	NPC208084
Remote Similarity	0.6259	NPC193267
Remote Similarity	0.6258	NPC478009
Remote Similarity	0.6255	NPC39500
Remote Similarity	0.6255	NPC236668
Remote Similarity	0.6254	NPC274640
Remote Similarity	0.6254	NPC311906
Remote Similarity	0.625	NPC166722
Remote Similarity	0.6246	NPC233334
Remote Similarity	0.6245	NPC267811
Remote Similarity	0.6241	NPC87413
Remote Similarity	0.6241	NPC187501
Remote Similarity	0.6237	NPC477549
Remote Similarity	0.6237	NPC477533
Remote Similarity	0.6237	NPC174760
Remote Similarity	0.6236	NPC472064
Remote Similarity	0.6234	NPC45048
Remote Similarity	0.6234	NPC472789
Remote Similarity	0.6232	NPC146976
Remote Similarity	0.6228	NPC229893
Remote Similarity	0.6227	NPC201697
Remote Similarity	0.6225	NPC315467
Remote Similarity	0.6223	NPC264285
Remote Similarity	0.6223	NPC247803
Remote Similarity	0.6218	NPC264176
Remote Similarity	0.6218	NPC94157
Remote Similarity	0.6216	NPC314882
Remote Similarity	0.6216	NPC329982
Remote Similarity	0.6215	NPC184680
Remote Similarity	0.6211	NPC267853
Remote Similarity	0.6209	NPC471303
Remote Similarity	0.6207	NPC475844
Remote Similarity	0.6207	NPC210296
Remote Similarity	0.6206	NPC471615
Remote Similarity	0.6201	NPC279589
Remote Similarity	0.6199	NPC124313
Remote Similarity	0.6199	NPC315499
Remote Similarity	0.6197	NPC252251
Remote Similarity	0.6194	NPC470785
Remote Similarity	0.6194	NPC41679
Remote Similarity	0.619	NPC116555
Remote Similarity	0.6189	NPC244897
Remote Similarity	0.6189	NPC165743
Remote Similarity	0.6187	NPC469727
Remote Similarity	0.6186	NPC477633
Remote Similarity	0.6186	NPC207283
Remote Similarity	0.6186	NPC84164
Remote Similarity	0.6185	NPC328318
Remote Similarity	0.6185	NPC328596
Remote Similarity	0.6182	NPC9894

Drug Structure

NPD7176 OpenBabel08211711362D 43 48 0 0 0 0 0 0 0 0999 V2000 6.4177 3.2309 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 1.4591 5.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 4.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 6.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 3.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 4.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 5.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 8.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6004 0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 3.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 5.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 5.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 6.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 7.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 4.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 6.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 8.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1004 1.8565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 7.9778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9312 0.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 6.3955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0177 0.6540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 2.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 3.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 6.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 41 1 0 0 0 0 3 6 2 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 23 2 0 0 0 0 6 25 1 0 0 0 0 7 26 2 0 0 0 0 8 27 2 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 36 1 0 0 0 0 12 41 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 30 1 0 0 0 0 17 31 2 0 0 0 0 17 33 1 0 0 0 0 18 32 1 0 0 0 0 18 34 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 35 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 33 2 0 0 0 0 29 35 1 0 0 0 0 30 42 1 0 0 0 0 34 36 1 0 0 0 0 35 43 1 0 0 0 0 37 41 2 0 0 0 0 38 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002411
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	42598643
ChEBI
CAS Number

Drug Properties

Molecular Weight	569.18
ALogP	-0.7819
MLogP	3.33
XLogP	4.522
HDA	9
HBD	2
Rotatable Bonds	12
TPSA	144.92
RO5 Violation	0