NPASS drugs

Drug Information

Drug ID:	NPD6971
Drug Name:	CLX-0921
Molecular Formula:	C28H25NO7S
Canonical SMILES:	COC(=O)/C(=C/c1cc(OC)cc(c1)OC)/c1ccc(cc1)Oc1ccc(cc1)CC1SC(=O)N=C1O
Standard InCHI:	InChI=1S/C28H25NO7S/c1-33-22-12-18(13-23(16-22)34-2)14-24(27(31)35-3)19-6-10-21(11-7-19)36-20-8-4-17(5-9-20)15-25-26(30)29-28(32)37-25/h4-14,16,25H,15H2,1-3H3,(H,29,30,32)/b24-14+
Standard InCHIKey:	IVAQJHSXBVHUQT-ZVHZXABRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6971

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	154
0.1-0.2	1066
0.2-0.3	2698
0.3-0.4	7710
0.4-0.5	5326
0.5-0.6	4587
0.6-0.7	8400
0.7-0.8	949
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	0.7707	NPC223616
Intermediate Similarity	0.7625	NPC310370
Intermediate Similarity	0.7625	NPC183642
Intermediate Similarity	0.7607	NPC287275
Intermediate Similarity	0.7562	NPC71903
Intermediate Similarity	0.7546	NPC295696
Intermediate Similarity	0.7546	NPC71739
Intermediate Similarity	0.7532	NPC79332
Intermediate Similarity	0.7516	NPC170812
Intermediate Similarity	0.7516	NPC155552
Intermediate Similarity	0.7515	NPC12305
Intermediate Similarity	0.75	NPC474656
Intermediate Similarity	0.7452	NPC307289
Intermediate Similarity	0.744	NPC476434
Intermediate Similarity	0.7439	NPC66404
Intermediate Similarity	0.7439	NPC95123
Intermediate Similarity	0.7425	NPC473091
Intermediate Similarity	0.7421	NPC66705
Intermediate Similarity	0.741	NPC77903
Intermediate Similarity	0.741	NPC139839
Intermediate Similarity	0.741	NPC142863
Intermediate Similarity	0.741	NPC17101
Intermediate Similarity	0.7394	NPC134621
Intermediate Similarity	0.7384	NPC328122
Intermediate Similarity	0.7381	NPC295036
Intermediate Similarity	0.7381	NPC309979
Intermediate Similarity	0.7381	NPC307780
Intermediate Similarity	0.7365	NPC107636
Intermediate Similarity	0.7365	NPC146388
Intermediate Similarity	0.7349	NPC25844
Intermediate Similarity	0.7349	NPC237208
Intermediate Similarity	0.7349	NPC469758
Intermediate Similarity	0.7349	NPC196114
Intermediate Similarity	0.7342	NPC245120
Intermediate Similarity	0.7342	NPC169766
Intermediate Similarity	0.7341	NPC53889
Intermediate Similarity	0.7341	NPC476373
Intermediate Similarity	0.7337	NPC75695
Intermediate Similarity	0.7329	NPC472364
Intermediate Similarity	0.7329	NPC473391
Intermediate Similarity	0.7329	NPC471069
Intermediate Similarity	0.7329	NPC471068
Intermediate Similarity	0.7326	NPC160512
Intermediate Similarity	0.7326	NPC68324
Intermediate Similarity	0.7326	NPC156818
Intermediate Similarity	0.7326	NPC38779
Intermediate Similarity	0.7326	NPC289322
Intermediate Similarity	0.7326	NPC114179
Intermediate Similarity	0.7325	NPC469929
Intermediate Similarity	0.7321	NPC103116
Intermediate Similarity	0.7317	NPC250755
Intermediate Similarity	0.7317	NPC105648
Intermediate Similarity	0.7312	NPC61499
Intermediate Similarity	0.7308	NPC2596
Intermediate Similarity	0.7301	NPC136095
Intermediate Similarity	0.7296	NPC54503
Intermediate Similarity	0.7296	NPC55147
Intermediate Similarity	0.7289	NPC131766
Intermediate Similarity	0.7289	NPC469764
Intermediate Similarity	0.7289	NPC29577
Intermediate Similarity	0.7289	NPC469953
Intermediate Similarity	0.7288	NPC198075
Intermediate Similarity	0.7284	NPC471071
Intermediate Similarity	0.7284	NPC471070
Intermediate Similarity	0.7284	NPC250266
Intermediate Similarity	0.7284	NPC327612
Intermediate Similarity	0.7284	NPC103001
Intermediate Similarity	0.7284	NPC471072
Intermediate Similarity	0.7284	NPC73078
Intermediate Similarity	0.7284	NPC148738
Intermediate Similarity	0.7284	NPC266597
Intermediate Similarity	0.7284	NPC307883
Intermediate Similarity	0.7284	NPC319870
Intermediate Similarity	0.7284	NPC188879
Intermediate Similarity	0.7283	NPC87317
Intermediate Similarity	0.7278	NPC475460
Intermediate Similarity	0.7278	NPC470107
Intermediate Similarity	0.7273	NPC140521
Intermediate Similarity	0.7273	NPC145134
Intermediate Similarity	0.7273	NPC160378
Intermediate Similarity	0.7267	NPC104983
Intermediate Similarity	0.7267	NPC250436
Intermediate Similarity	0.7267	NPC146211
Intermediate Similarity	0.7267	NPC300845
Intermediate Similarity	0.7267	NPC291948
Intermediate Similarity	0.7267	NPC88803
Intermediate Similarity	0.7267	NPC317045
Intermediate Similarity	0.7267	NPC318432
Intermediate Similarity	0.7267	NPC246177
Intermediate Similarity	0.7261	NPC474289
Intermediate Similarity	0.7257	NPC476371
Intermediate Similarity	0.7257	NPC249070
Intermediate Similarity	0.7257	NPC476372
Intermediate Similarity	0.7256	NPC220106
Intermediate Similarity	0.7256	NPC171094
Intermediate Similarity	0.725	NPC248150
Intermediate Similarity	0.725	NPC111635
Intermediate Similarity	0.7246	NPC130176
Intermediate Similarity	0.7246	NPC267509
Intermediate Similarity	0.7246	NPC470322
Intermediate Similarity	0.7246	NPC154217
Intermediate Similarity	0.7246	NPC99454
Intermediate Similarity	0.7244	NPC194841
Intermediate Similarity	0.7241	NPC24164
Intermediate Similarity	0.7239	NPC188947
Intermediate Similarity	0.7239	NPC124269
Intermediate Similarity	0.7239	NPC99333
Intermediate Similarity	0.7239	NPC280284
Intermediate Similarity	0.7239	NPC276905
Intermediate Similarity	0.7235	NPC78835
Intermediate Similarity	0.7235	NPC148945
Intermediate Similarity	0.7235	NPC317715
Intermediate Similarity	0.7235	NPC204561
Intermediate Similarity	0.7235	NPC170169
Intermediate Similarity	0.7235	NPC316960
Intermediate Similarity	0.7235	NPC309512
Intermediate Similarity	0.7233	NPC5423
Intermediate Similarity	0.7233	NPC66384
Intermediate Similarity	0.7233	NPC112192
Intermediate Similarity	0.7233	NPC164236
Intermediate Similarity	0.7233	NPC309717
Intermediate Similarity	0.7233	NPC189106
Intermediate Similarity	0.7233	NPC128348
Intermediate Similarity	0.7229	NPC106985
Intermediate Similarity	0.7229	NPC302181
Intermediate Similarity	0.7229	NPC470216
Intermediate Similarity	0.7229	NPC18585
Intermediate Similarity	0.7229	NPC166138
Intermediate Similarity	0.7226	NPC173608
Intermediate Similarity	0.7226	NPC249836
Intermediate Similarity	0.7222	NPC234133
Intermediate Similarity	0.7222	NPC127447
Intermediate Similarity	0.7222	NPC29353
Intermediate Similarity	0.7222	NPC473887
Intermediate Similarity	0.7222	NPC472883
Intermediate Similarity	0.7222	NPC47815
Intermediate Similarity	0.7222	NPC240593
Intermediate Similarity	0.7222	NPC474886
Intermediate Similarity	0.7222	NPC254741
Intermediate Similarity	0.7222	NPC231772
Intermediate Similarity	0.7222	NPC194281
Intermediate Similarity	0.7222	NPC13408
Intermediate Similarity	0.7222	NPC131198
Intermediate Similarity	0.7222	NPC124784
Intermediate Similarity	0.7219	NPC291049
Intermediate Similarity	0.7219	NPC474052
Intermediate Similarity	0.7219	NPC233267
Intermediate Similarity	0.7219	NPC146014
Intermediate Similarity	0.7219	NPC266499
Intermediate Similarity	0.7219	NPC264976
Intermediate Similarity	0.7215	NPC32463
Intermediate Similarity	0.7215	NPC247779
Intermediate Similarity	0.7212	NPC106920
Intermediate Similarity	0.7212	NPC229916
Intermediate Similarity	0.7212	NPC273657
Intermediate Similarity	0.7212	NPC24075
Intermediate Similarity	0.7212	NPC103362
Intermediate Similarity	0.7212	NPC110969
Intermediate Similarity	0.7208	NPC315807
Intermediate Similarity	0.7205	NPC125269
Intermediate Similarity	0.7205	NPC211386
Intermediate Similarity	0.7202	NPC12148
Intermediate Similarity	0.7202	NPC130581
Intermediate Similarity	0.7202	NPC182119
Intermediate Similarity	0.7202	NPC17816
Intermediate Similarity	0.72	NPC92589
Intermediate Similarity	0.7197	NPC185066
Intermediate Similarity	0.7197	NPC219923
Intermediate Similarity	0.7195	NPC138149
Intermediate Similarity	0.7195	NPC254994
Intermediate Similarity	0.7195	NPC472523
Intermediate Similarity	0.7193	NPC199773
Intermediate Similarity	0.7193	NPC207624
Intermediate Similarity	0.7188	NPC101294
Intermediate Similarity	0.7188	NPC473655
Intermediate Similarity	0.7186	NPC196137
Intermediate Similarity	0.7186	NPC230943
Intermediate Similarity	0.7186	NPC32470
Intermediate Similarity	0.7186	NPC234629
Intermediate Similarity	0.7186	NPC1886
Intermediate Similarity	0.7186	NPC40222
Intermediate Similarity	0.7186	NPC312789
Intermediate Similarity	0.7186	NPC262282
Intermediate Similarity	0.7186	NPC311741
Intermediate Similarity	0.7186	NPC268515
Intermediate Similarity	0.7181	NPC51345
Intermediate Similarity	0.7178	NPC228661
Intermediate Similarity	0.7178	NPC290291
Intermediate Similarity	0.7178	NPC221046
Intermediate Similarity	0.7178	NPC275055
Intermediate Similarity	0.7176	NPC230713
Intermediate Similarity	0.7176	NPC13282
Intermediate Similarity	0.7176	NPC78335
Intermediate Similarity	0.7176	NPC243891
Intermediate Similarity	0.7176	NPC300329
Intermediate Similarity	0.7176	NPC167576
Intermediate Similarity	0.7176	NPC151973
Intermediate Similarity	0.7176	NPC474660
Intermediate Similarity	0.7176	NPC60413
Intermediate Similarity	0.7175	NPC142614

Drug Structure

NPD6971 OpenBabel08211711352D 38 41 0 0 1 0 0 0 0 0999 V2000 -8.7173 -6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 -4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -4.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 3 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 -6.1192 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9852 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 -5.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -5.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 -3.5878 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 2.7770 -1.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 8 1 0 0 0 0 4 17 2 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 19 2 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 23 2 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 20 36 1 0 0 0 0 21 36 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 28 37 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013516
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	519.14
ALogP	0.1887
MLogP	3.55
XLogP	5.911
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	128.95
RO5 Violation	1