NPASS drugs

Drug Information

Drug ID:	NPD7883
Drug Name:	PF-610355
Molecular Formula:	C34H39N3O6S
Canonical SMILES:	Oc1ccc(cc1)c1cccc(c1)CN=C(Cc1cccc(c1)CC(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)(C)C)O
Standard InCHI:	InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m0/s1
Standard InCHIKey:	YPHDIMUXXABSSO-YTTGMZPUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7883

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	202
0.1-0.2	1261
0.2-0.3	5929
0.3-0.4	7230
0.4-0.5	10644
0.5-0.6	5086
0.6-0.7	534
0.7-0.8	4
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	0.744	NPC314113
Intermediate Similarity	0.7066	NPC313466
Intermediate Similarity	0.7	NPC472329
Intermediate Similarity	0.7	NPC472330
Remote Similarity	0.694	NPC191863
Remote Similarity	0.694	NPC289776
Remote Similarity	0.694	NPC133470
Remote Similarity	0.6804	NPC313886
Remote Similarity	0.6755	NPC257354
Remote Similarity	0.6743	NPC168861
Remote Similarity	0.6721	NPC10730
Remote Similarity	0.6721	NPC10875
Remote Similarity	0.6702	NPC473432
Remote Similarity	0.6684	NPC225381
Remote Similarity	0.6667	NPC469829
Remote Similarity	0.6667	NPC214368
Remote Similarity	0.665	NPC476565
Remote Similarity	0.665	NPC78284
Remote Similarity	0.6649	NPC291359
Remote Similarity	0.6647	NPC307020
Remote Similarity	0.6633	NPC70340
Remote Similarity	0.6629	NPC214988
Remote Similarity	0.6611	NPC245974
Remote Similarity	0.6605	NPC10286
Remote Similarity	0.6605	NPC213
Remote Similarity	0.66	NPC223236
Remote Similarity	0.66	NPC259350
Remote Similarity	0.6596	NPC204179
Remote Similarity	0.6579	NPC195392
Remote Similarity	0.6573	NPC477110
Remote Similarity	0.657	NPC470500
Remote Similarity	0.6561	NPC328649
Remote Similarity	0.6557	NPC184161
Remote Similarity	0.6555	NPC477111
Remote Similarity	0.6546	NPC474815
Remote Similarity	0.6545	NPC283760
Remote Similarity	0.6528	NPC132642
Remote Similarity	0.6528	NPC168153
Remote Similarity	0.6514	NPC64205
Remote Similarity	0.65	NPC247298
Remote Similarity	0.6494	NPC267237
Remote Similarity	0.649	NPC473422
Remote Similarity	0.6477	NPC158277
Remote Similarity	0.6474	NPC19555
Remote Similarity	0.6471	NPC314948
Remote Similarity	0.6465	NPC132751
Remote Similarity	0.6459	NPC477113
Remote Similarity	0.6458	NPC469671
Remote Similarity	0.6458	NPC126676
Remote Similarity	0.6455	NPC292143
Remote Similarity	0.6455	NPC139506
Remote Similarity	0.6453	NPC271808
Remote Similarity	0.645	NPC320088
Remote Similarity	0.6447	NPC192939
Remote Similarity	0.6447	NPC469831
Remote Similarity	0.6447	NPC40496
Remote Similarity	0.6447	NPC215747
Remote Similarity	0.6447	NPC119068
Remote Similarity	0.6444	NPC472103
Remote Similarity	0.644	NPC209377
Remote Similarity	0.644	NPC169743
Remote Similarity	0.6437	NPC244866
Remote Similarity	0.6436	NPC306366
Remote Similarity	0.6436	NPC231862
Remote Similarity	0.6429	NPC478032
Remote Similarity	0.6425	NPC473185
Remote Similarity	0.6424	NPC311737
Remote Similarity	0.6424	NPC38458
Remote Similarity	0.6422	NPC205403
Remote Similarity	0.6414	NPC257269
Remote Similarity	0.6414	NPC230276
Remote Similarity	0.6406	NPC56887
Remote Similarity	0.6406	NPC223077
Remote Similarity	0.6406	NPC193853
Remote Similarity	0.6404	NPC197921
Remote Similarity	0.6398	NPC275027
Remote Similarity	0.6396	NPC260118
Remote Similarity	0.6394	NPC311357
Remote Similarity	0.6392	NPC95412
Remote Similarity	0.639	NPC478049
Remote Similarity	0.6389	NPC314552
Remote Similarity	0.6383	NPC103250
Remote Similarity	0.6382	NPC28425
Remote Similarity	0.6382	NPC477391
Remote Similarity	0.6379	NPC326966
Remote Similarity	0.6378	NPC274002
Remote Similarity	0.6378	NPC126515
Remote Similarity	0.6378	NPC472331
Remote Similarity	0.6373	NPC83241
Remote Similarity	0.6373	NPC150879
Remote Similarity	0.6369	NPC323123
Remote Similarity	0.6369	NPC91953
Remote Similarity	0.6369	NPC469360
Remote Similarity	0.6364	NPC82963
Remote Similarity	0.6364	NPC311936
Remote Similarity	0.6359	NPC108434
Remote Similarity	0.6359	NPC475215
Remote Similarity	0.6355	NPC99666
Remote Similarity	0.6355	NPC294244
Remote Similarity	0.6354	NPC134858
Remote Similarity	0.635	NPC276674
Remote Similarity	0.635	NPC288854
Remote Similarity	0.635	NPC33902
Remote Similarity	0.635	NPC476250
Remote Similarity	0.6349	NPC79328
Remote Similarity	0.6345	NPC265383
Remote Similarity	0.6343	NPC208757
Remote Similarity	0.6343	NPC149379
Remote Similarity	0.6339	NPC254798
Remote Similarity	0.6338	NPC199667
Remote Similarity	0.6337	NPC3715
Remote Similarity	0.6337	NPC322366
Remote Similarity	0.6335	NPC290755
Remote Similarity	0.6335	NPC304074
Remote Similarity	0.6335	NPC471771
Remote Similarity	0.6333	NPC164374
Remote Similarity	0.6333	NPC137929
Remote Similarity	0.6332	NPC119579
Remote Similarity	0.633	NPC473179
Remote Similarity	0.633	NPC473738
Remote Similarity	0.633	NPC244336
Remote Similarity	0.6327	NPC477020
Remote Similarity	0.6327	NPC66341
Remote Similarity	0.6327	NPC192135
Remote Similarity	0.6321	NPC90984
Remote Similarity	0.6321	NPC288430
Remote Similarity	0.6318	NPC469830
Remote Similarity	0.6318	NPC219170
Remote Similarity	0.6318	NPC180253
Remote Similarity	0.6316	NPC57105
Remote Similarity	0.6316	NPC72291
Remote Similarity	0.6313	NPC170170
Remote Similarity	0.6313	NPC211468
Remote Similarity	0.6313	NPC219233
Remote Similarity	0.6308	NPC26240
Remote Similarity	0.6308	NPC69712
Remote Similarity	0.6308	NPC477562
Remote Similarity	0.6306	NPC202503
Remote Similarity	0.6303	NPC317254
Remote Similarity	0.6302	NPC233650
Remote Similarity	0.6301	NPC101372
Remote Similarity	0.63	NPC476575
Remote Similarity	0.6295	NPC326363
Remote Similarity	0.6294	NPC232340
Remote Similarity	0.6294	NPC194671
Remote Similarity	0.6294	NPC45037
Remote Similarity	0.6294	NPC269750
Remote Similarity	0.6293	NPC256124
Remote Similarity	0.6292	NPC126637
Remote Similarity	0.6291	NPC473181
Remote Similarity	0.629	NPC475432
Remote Similarity	0.629	NPC476742
Remote Similarity	0.6289	NPC210140
Remote Similarity	0.6289	NPC230611
Remote Similarity	0.6287	NPC295287
Remote Similarity	0.6287	NPC124626
Remote Similarity	0.6283	NPC223207
Remote Similarity	0.6279	NPC94157
Remote Similarity	0.6278	NPC189724
Remote Similarity	0.6278	NPC83289
Remote Similarity	0.6278	NPC212850
Remote Similarity	0.6277	NPC326349
Remote Similarity	0.6277	NPC323336
Remote Similarity	0.6275	NPC471448
Remote Similarity	0.6264	NPC325651
Remote Similarity	0.6263	NPC39822
Remote Similarity	0.6262	NPC5145
Remote Similarity	0.6257	NPC476741
Remote Similarity	0.6256	NPC259545
Remote Similarity	0.6256	NPC283207
Remote Similarity	0.6256	NPC156728
Remote Similarity	0.6256	NPC244606
Remote Similarity	0.6256	NPC106833
Remote Similarity	0.6256	NPC473305
Remote Similarity	0.6256	NPC163961
Remote Similarity	0.6256	NPC469497
Remote Similarity	0.625	NPC470504
Remote Similarity	0.625	NPC477392
Remote Similarity	0.625	NPC294951
Remote Similarity	0.625	NPC212163
Remote Similarity	0.625	NPC208522
Remote Similarity	0.625	NPC315934
Remote Similarity	0.6244	NPC117717
Remote Similarity	0.6243	NPC236347
Remote Similarity	0.6243	NPC470090
Remote Similarity	0.6243	NPC323775
Remote Similarity	0.6239	NPC293151
Remote Similarity	0.6237	NPC322283
Remote Similarity	0.6237	NPC126481
Remote Similarity	0.6237	NPC81247
Remote Similarity	0.6237	NPC476573
Remote Similarity	0.6237	NPC35627
Remote Similarity	0.6235	NPC258056
Remote Similarity	0.6235	NPC145638
Remote Similarity	0.6235	NPC255721
Remote Similarity	0.6235	NPC290566
Remote Similarity	0.6232	NPC153042
Remote Similarity	0.6231	NPC190461
Remote Similarity	0.623	NPC22014
Remote Similarity	0.6228	NPC137096

Drug Structure

NPD7883 OpenBabel08211712032D 50 53 0 0 1 0 0 0 0 0999 V2000 -1.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -4.0981 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0981 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0981 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0981 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5981 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0981 -4.0981 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 -5.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 -3.2321 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 -3.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5981 -1.5000 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 -5.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0981 -2.3660 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 -12.5981 -4.9641 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0981 -2.3660 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 -8.0981 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0981 -5.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 -1.5000 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 1.0000 -0.0000 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 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0981 -5.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 44 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 23 1 0 0 0 0 7 24 2 0 0 0 0 8 25 1 0 0 0 0 9 27 2 0 0 0 0 10 13 1 0 0 0 0 10 26 2 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 29 2 0 0 0 0 14 29 1 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 28 2 0 0 0 0 19 30 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 26 27 1 0 0 0 0 28 32 1 0 0 0 0 29 38 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 39 1 0 0 0 0 32 22 1 6 0 0 0 32 40 1 0 0 0 0 33 35 2 3 0 0 0 33 41 1 0 0 0 0 34 36 1 0 0 0 0 36 45 1 0 0 0 0 37 44 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 39 48 1 0 0 0 0 40 49 1 0 0 0 0 41 50 1 0 0 0 0 42 44 2 0 0 0 0 43 44 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002474
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	617.26
ALogP	-2.0184
MLogP	4.1
XLogP	7.758
HDA	7
HBD	6
Rotatable Bonds	20
TPSA	159.86
RO5 Violation	3