NPASS drugs

Drug Information

Drug ID:	NPD7926
Drug Name:	Pf-03715455
Molecular Formula:	C35H34ClN7O3S2
Canonical SMILES:	OCCSc1ccccc1c1nnc2n1cc(cc2)Sc1ccccc1CN=C(Nc1cc(nn1c1ccc(c(c1)Cl)O)C(C)(C)C)O
Standard InCHI:	InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
Standard InCHIKey:	VGEXRDWWPSGZDH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7926

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	672
0.1-0.2	8667
0.2-0.3	11129
0.3-0.4	7296
0.4-0.5	2104
0.5-0.6	987
0.6-0.7	33
0.7-0.8	2
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	0.7148	NPC130570
Intermediate Similarity	0.7132	NPC39092
Remote Similarity	0.6619	NPC150447
Remote Similarity	0.6564	NPC471603
Remote Similarity	0.653	NPC315822
Remote Similarity	0.6464	NPC56271
Remote Similarity	0.6455	NPC132631
Remote Similarity	0.6455	NPC103687
Remote Similarity	0.6415	NPC250178
Remote Similarity	0.6386	NPC472289
Remote Similarity	0.6267	NPC477633
Remote Similarity	0.6214	NPC295452
Remote Similarity	0.6214	NPC171393
Remote Similarity	0.6157	NPC304926
Remote Similarity	0.6157	NPC476041
Remote Similarity	0.6138	NPC41982
Remote Similarity	0.6123	NPC160666
Remote Similarity	0.6119	NPC62995
Remote Similarity	0.6115	NPC469308
Remote Similarity	0.6107	NPC475070
Remote Similarity	0.608	NPC477891
Remote Similarity	0.608	NPC144114
Remote Similarity	0.6074	NPC478011
Remote Similarity	0.6074	NPC478012
Remote Similarity	0.6073	NPC107160
Remote Similarity	0.6073	NPC6215
Remote Similarity	0.6054	NPC314056
Remote Similarity	0.6054	NPC314176
Remote Similarity	0.6053	NPC5145
Remote Similarity	0.6051	NPC253580
Remote Similarity	0.6036	NPC2497
Remote Similarity	0.6022	NPC180504
Remote Similarity	0.6014	NPC470126
Remote Similarity	0.6014	NPC28945
Remote Similarity	0.6014	NPC63109
Remote Similarity	0.5993	NPC478013
Remote Similarity	0.5993	NPC74619
Remote Similarity	0.5977	NPC471593
Remote Similarity	0.5968	NPC208060
Remote Similarity	0.5951	NPC81175
Remote Similarity	0.5951	NPC164664
Remote Similarity	0.5949	NPC473317
Remote Similarity	0.5931	NPC153400
Remote Similarity	0.593	NPC99666
Remote Similarity	0.593	NPC324149
Remote Similarity	0.5927	NPC476686
Remote Similarity	0.5927	NPC476688
Remote Similarity	0.5927	NPC105758
Remote Similarity	0.5925	NPC470500
Remote Similarity	0.5921	NPC153467
Remote Similarity	0.5921	NPC60006
Remote Similarity	0.5918	NPC476465
Remote Similarity	0.5918	NPC477111
Remote Similarity	0.5915	NPC471614
Remote Similarity	0.5915	NPC477861
Remote Similarity	0.5911	NPC242923
Remote Similarity	0.5911	NPC278874
Remote Similarity	0.59	NPC77555
Remote Similarity	0.5894	NPC477634
Remote Similarity	0.5884	NPC125597
Remote Similarity	0.5884	NPC478006
Remote Similarity	0.588	NPC41679
Remote Similarity	0.5867	NPC477610
Remote Similarity	0.5863	NPC214980
Remote Similarity	0.5859	NPC171171
Remote Similarity	0.5853	NPC478010
Remote Similarity	0.5853	NPC478009
Remote Similarity	0.5851	NPC63279
Remote Similarity	0.5845	NPC285343
Remote Similarity	0.5836	NPC476451
Remote Similarity	0.5836	NPC476116
Remote Similarity	0.5833	NPC228206
Remote Similarity	0.583	NPC297642
Remote Similarity	0.583	NPC24802
Remote Similarity	0.5827	NPC245348
Remote Similarity	0.5824	NPC477110
Remote Similarity	0.582	NPC314002
Remote Similarity	0.5817	NPC317054
Remote Similarity	0.5816	NPC165743
Remote Similarity	0.5812	NPC162748
Remote Similarity	0.5802	NPC314882
Remote Similarity	0.5801	NPC326363
Remote Similarity	0.5784	NPC477113
Remote Similarity	0.5781	NPC204717
Remote Similarity	0.5775	NPC325976
Remote Similarity	0.5774	NPC249040
Remote Similarity	0.5771	NPC19170
Remote Similarity	0.5767	NPC315467
Remote Similarity	0.5765	NPC477607
Remote Similarity	0.5765	NPC314954
Remote Similarity	0.5765	NPC477608
Remote Similarity	0.5761	NPC193267
Remote Similarity	0.5761	NPC213530
Remote Similarity	0.5761	NPC48317
Remote Similarity	0.5757	NPC77101
Remote Similarity	0.5753	NPC477630
Remote Similarity	0.5753	NPC477635
Remote Similarity	0.5753	NPC230805
Remote Similarity	0.5749	NPC224632
Remote Similarity	0.5745	NPC470730
Remote Similarity	0.5745	NPC477175
Remote Similarity	0.5742	NPC220765
Remote Similarity	0.5741	NPC242209
Remote Similarity	0.5739	NPC471891
Remote Similarity	0.5739	NPC220852
Remote Similarity	0.573	NPC323244
Remote Similarity	0.5725	NPC477609
Remote Similarity	0.5724	NPC470504
Remote Similarity	0.5724	NPC21461
Remote Similarity	0.5724	NPC475969
Remote Similarity	0.5724	NPC300114
Remote Similarity	0.5724	NPC475859
Remote Similarity	0.5714	NPC193370
Remote Similarity	0.5714	NPC254762
Remote Similarity	0.5709	NPC297862
Remote Similarity	0.5709	NPC184964
Remote Similarity	0.5709	NPC475774
Remote Similarity	0.5704	NPC477516
Remote Similarity	0.5699	NPC477549
Remote Similarity	0.5699	NPC295228
Remote Similarity	0.5693	NPC282247
Remote Similarity	0.569	NPC316756
Remote Similarity	0.5689	NPC470729
Remote Similarity	0.5689	NPC477176
Remote Similarity	0.5688	NPC469727
Remote Similarity	0.5683	NPC132642
Remote Similarity	0.5678	NPC124636
Remote Similarity	0.5672	NPC211813
Remote Similarity	0.5669	NPC474877
Remote Similarity	0.5669	NPC477177
Remote Similarity	0.5665	NPC329541
Remote Similarity	0.5663	NPC216221
Remote Similarity	0.5655	NPC473312
Remote Similarity	0.5649	NPC207686
Remote Similarity	0.5649	NPC328924
Remote Similarity	0.5646	NPC472067
Remote Similarity	0.5646	NPC472066
Remote Similarity	0.5646	NPC472031
Remote Similarity	0.5636	NPC266931
Remote Similarity	0.5634	NPC115595
Remote Similarity	0.563	NPC118832
Remote Similarity	0.563	NPC165349
Remote Similarity	0.563	NPC274291
Remote Similarity	0.563	NPC285558
Remote Similarity	0.563	NPC329708
Remote Similarity	0.563	NPC264166
Remote Similarity	0.563	NPC47059
Remote Similarity	0.5627	NPC77022
Remote Similarity	0.5627	NPC276657
Remote Similarity	0.5625	NPC314957
Remote Similarity	0.5623	NPC251090
Remote Similarity	0.5623	NPC472193
Remote Similarity	0.562	NPC208284
Remote Similarity	0.5615	NPC75609
Remote Similarity	0.5615	NPC140284
Remote Similarity	0.5613	NPC470678
Remote Similarity	0.5611	NPC3715
Remote Similarity	0.5606	NPC30540
Remote Similarity	0.5606	NPC307963
Remote Similarity	0.5603	NPC249662
Remote Similarity	0.5603	NPC222592
Remote Similarity	0.5603	NPC168486
Remote Similarity	0.5602	NPC156704
Remote Similarity	0.56	NPC75726
Remote Similarity	0.56	NPC110602
Remote Similarity	0.56	NPC31385

Drug Structure

NPD7926 OpenBabel08211712032D 52 57 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 -2.5411 -4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2845 -1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6153 -0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9754 -2.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6372 -0.6335 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 -6.0052 -4.5878 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 -6.8712 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9899 -0.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6809 -1.0493 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 -1.6180 0.0000 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 -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 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9973 -2.3277 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 2.8532 -0.9271 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 -8.3282 -1.5846 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 -7.7372 -4.5878 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 -8.6883 -3.2788 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 2.3179 -2.5743 0.0000 Cl 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 -8.6883 -4.8968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2761 -4.0878 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 -7.7372 -3.5878 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 -6.3208 0.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.2361 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 -7.3500 -1.7925 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -3.0878 0.0000 S 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 -6.6298 1.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -2.2142 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 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 22 2 0 0 0 0 9 25 2 0 0 0 0 10 28 2 0 0 0 0 11 29 2 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 47 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 30 1 0 0 0 0 19 32 2 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 23 43 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 45 1 0 0 0 0 28 48 1 0 0 0 0 29 47 1 0 0 0 0 30 35 1 0 0 0 0 30 41 2 0 0 0 0 31 39 2 0 0 0 0 31 42 1 0 0 0 0 32 38 1 0 0 0 0 32 43 1 0 0 0 0 33 40 2 0 0 0 0 33 42 1 0 0 0 0 34 37 2 3 0 0 0 34 38 1 0 0 0 0 34 46 1 0 0 0 0 38 49 1 0 0 0 0 39 40 1 0 0 0 0 41 43 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002814
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11714580
ChEBI
CAS Number

Drug Properties

Molecular Weight	699.19
ALogP	2.3236
MLogP	3.88
XLogP	8.936
HDA	9
HBD	4
Rotatable Bonds	19
TPSA	183.17
RO5 Violation	2