NPASS drugs

Drug Information

Drug ID:	NPD7440
Drug Name:	BAY-X-7195
Molecular Formula:	C30H32O6S
Canonical SMILES:	OC(=O)CC[C@H](Sc1ccc(cc1)C(=O)O)/C=CCc1ccc(cc1)OCCCCOc1ccccc1
Standard InCHI:	InChI=1S/C30H32O6S/c31-29(32)20-19-27(37-28-17-13-24(14-18-28)30(33)34)10-6-7-23-11-15-26(16-12-23)36-22-5-4-21-35-25-8-2-1-3-9-25/h1-3,6,8-18,27H,4-5,7,19-22H2,(H,31,32)(H,33,34)/b10-6-/t27-/m1/s1
Standard InCHIKey:	MHKAEITVUICXRN-BPGQXAFDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7440

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	222
0.1-0.2	1249
0.2-0.3	2703
0.3-0.4	7645
0.4-0.5	5850
0.5-0.6	3935
0.6-0.7	8576
0.7-0.8	708
0.8-0.85	2
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	0.8042	NPC238309
Intermediate Similarity	0.8029	NPC264976
Intermediate Similarity	0.7972	NPC2596
Intermediate Similarity	0.7868	NPC51345
Intermediate Similarity	0.7817	NPC221798
Intermediate Similarity	0.7708	NPC475236
Intermediate Similarity	0.7692	NPC89630
Intermediate Similarity	0.7676	NPC291189
Intermediate Similarity	0.7676	NPC69403
Intermediate Similarity	0.7586	NPC474476
Intermediate Similarity	0.7571	NPC293424
Intermediate Similarity	0.7554	NPC128249
Intermediate Similarity	0.7554	NPC19290
Intermediate Similarity	0.7548	NPC473090
Intermediate Similarity	0.7548	NPC471028
Intermediate Similarity	0.7517	NPC4164
Intermediate Similarity	0.7516	NPC469888
Intermediate Similarity	0.7468	NPC183642
Intermediate Similarity	0.7468	NPC310370
Intermediate Similarity	0.7453	NPC474656
Intermediate Similarity	0.7452	NPC291153
Intermediate Similarity	0.7436	NPC160378
Intermediate Similarity	0.7434	NPC223616
Intermediate Similarity	0.7432	NPC241354
Intermediate Similarity	0.7421	NPC476394
Intermediate Similarity	0.7421	NPC98809
Intermediate Similarity	0.7419	NPC31081
Intermediate Similarity	0.7419	NPC65833
Intermediate Similarity	0.7419	NPC245219
Intermediate Similarity	0.7419	NPC184053
Intermediate Similarity	0.7415	NPC22783
Intermediate Similarity	0.74	NPC307289
Intermediate Similarity	0.7397	NPC137416
Intermediate Similarity	0.7394	NPC61779
Intermediate Similarity	0.7383	NPC86774
Intermediate Similarity	0.7383	NPC327457
Intermediate Similarity	0.7379	NPC473942
Intermediate Similarity	0.7379	NPC93730
Intermediate Similarity	0.7376	NPC45104
Intermediate Similarity	0.7376	NPC240664
Intermediate Similarity	0.7376	NPC469954
Intermediate Similarity	0.7375	NPC182350
Intermediate Similarity	0.7372	NPC183700
Intermediate Similarity	0.7358	NPC472969
Intermediate Similarity	0.7357	NPC296526
Intermediate Similarity	0.7355	NPC326065
Intermediate Similarity	0.7355	NPC473499
Intermediate Similarity	0.7355	NPC80098
Intermediate Similarity	0.7351	NPC287533
Intermediate Similarity	0.7347	NPC204579
Intermediate Similarity	0.7343	NPC474874
Intermediate Similarity	0.7343	NPC31314
Intermediate Similarity	0.7338	NPC290291
Intermediate Similarity	0.7338	NPC188879
Intermediate Similarity	0.7338	NPC275055
Intermediate Similarity	0.7333	NPC104854
Intermediate Similarity	0.7333	NPC15083
Intermediate Similarity	0.7329	NPC475890
Intermediate Similarity	0.7329	NPC193805
Intermediate Similarity	0.7329	NPC243891
Intermediate Similarity	0.7324	NPC471033
Intermediate Similarity	0.7324	NPC311091
Intermediate Similarity	0.732	NPC472881
Intermediate Similarity	0.732	NPC471345
Intermediate Similarity	0.7315	NPC473019
Intermediate Similarity	0.7312	NPC111785
Intermediate Similarity	0.731	NPC311219
Intermediate Similarity	0.7305	NPC470860
Intermediate Similarity	0.7299	NPC149571
Intermediate Similarity	0.7299	NPC234639
Intermediate Similarity	0.7297	NPC121104
Intermediate Similarity	0.729	NPC124269
Intermediate Similarity	0.729	NPC280284
Intermediate Similarity	0.729	NPC71903
Intermediate Similarity	0.729	NPC188947
Intermediate Similarity	0.729	NPC99333
Intermediate Similarity	0.7289	NPC476373
Intermediate Similarity	0.7284	NPC204561
Intermediate Similarity	0.7284	NPC309512
Intermediate Similarity	0.7284	NPC316960
Intermediate Similarity	0.7284	NPC317715
Intermediate Similarity	0.7284	NPC267091
Intermediate Similarity	0.7284	NPC78835
Intermediate Similarity	0.7284	NPC48671
Intermediate Similarity	0.7284	NPC148945
Intermediate Similarity	0.7279	NPC88403
Intermediate Similarity	0.7279	NPC2771
Intermediate Similarity	0.7278	NPC71739
Intermediate Similarity	0.7278	NPC295696
Intermediate Similarity	0.7278	NPC470216
Intermediate Similarity	0.7273	NPC114179
Intermediate Similarity	0.7273	NPC240593
Intermediate Similarity	0.7273	NPC68324
Intermediate Similarity	0.7273	NPC289322
Intermediate Similarity	0.7273	NPC38779
Intermediate Similarity	0.7273	NPC156818
Intermediate Similarity	0.7273	NPC160512
Intermediate Similarity	0.7273	NPC54243
Intermediate Similarity	0.7267	NPC7569
Intermediate Similarity	0.7267	NPC245395
Intermediate Similarity	0.7267	NPC282230
Intermediate Similarity	0.7267	NPC473091
Intermediate Similarity	0.7267	NPC261322
Intermediate Similarity	0.7267	NPC109778
Intermediate Similarity	0.7267	NPC221091
Intermediate Similarity	0.7267	NPC183348
Intermediate Similarity	0.7267	NPC259576
Intermediate Similarity	0.7267	NPC2989
Intermediate Similarity	0.726	NPC472888
Intermediate Similarity	0.7255	NPC66705
Intermediate Similarity	0.7248	NPC2401
Intermediate Similarity	0.7244	NPC170812
Intermediate Similarity	0.7244	NPC261234
Intermediate Similarity	0.7241	NPC314329
Intermediate Similarity	0.7237	NPC472591
Intermediate Similarity	0.7233	NPC470135
Intermediate Similarity	0.7233	NPC469953
Intermediate Similarity	0.7233	NPC197252
Intermediate Similarity	0.7233	NPC236766
Intermediate Similarity	0.7233	NPC39045
Intermediate Similarity	0.7233	NPC470136
Intermediate Similarity	0.723	NPC110211
Intermediate Similarity	0.7226	NPC266597
Intermediate Similarity	0.7226	NPC284409
Intermediate Similarity	0.7226	NPC202260
Intermediate Similarity	0.7226	NPC206341
Intermediate Similarity	0.7226	NPC250266
Intermediate Similarity	0.7222	NPC233282
Intermediate Similarity	0.7222	NPC93619
Intermediate Similarity	0.7222	NPC193193
Intermediate Similarity	0.7222	NPC140133
Intermediate Similarity	0.7222	NPC300329
Intermediate Similarity	0.7219	NPC196979
Intermediate Similarity	0.7219	NPC141549
Intermediate Similarity	0.7219	NPC470976
Intermediate Similarity	0.7219	NPC470977
Intermediate Similarity	0.7212	NPC318432
Intermediate Similarity	0.7212	NPC300845
Intermediate Similarity	0.7212	NPC291948
Intermediate Similarity	0.7212	NPC88803
Intermediate Similarity	0.7212	NPC104983
Intermediate Similarity	0.7212	NPC250436
Intermediate Similarity	0.7211	NPC107846
Intermediate Similarity	0.7208	NPC120852
Intermediate Similarity	0.7208	NPC90431
Intermediate Similarity	0.7203	NPC27633
Intermediate Similarity	0.7203	NPC94298
Intermediate Similarity	0.7203	NPC32298
Intermediate Similarity	0.7202	NPC249070
Intermediate Similarity	0.7202	NPC476371
Intermediate Similarity	0.7202	NPC476372
Intermediate Similarity	0.72	NPC170546
Intermediate Similarity	0.72	NPC66246
Intermediate Similarity	0.7197	NPC129853
Intermediate Similarity	0.7197	NPC76445
Intermediate Similarity	0.7197	NPC110228
Intermediate Similarity	0.7197	NPC284550
Intermediate Similarity	0.7197	NPC6407
Intermediate Similarity	0.7197	NPC281207
Intermediate Similarity	0.7197	NPC188243
Intermediate Similarity	0.7197	NPC269652
Intermediate Similarity	0.719	NPC144662
Intermediate Similarity	0.7188	NPC470134
Intermediate Similarity	0.7188	NPC153758
Intermediate Similarity	0.7188	NPC299011
Intermediate Similarity	0.7188	NPC470131
Intermediate Similarity	0.7188	NPC470133
Intermediate Similarity	0.7188	NPC25844
Intermediate Similarity	0.7188	NPC473078
Intermediate Similarity	0.7188	NPC470132
Intermediate Similarity	0.7188	NPC109183
Intermediate Similarity	0.7186	NPC24164
Intermediate Similarity	0.7186	NPC53889
Intermediate Similarity	0.7183	NPC316062
Intermediate Similarity	0.7181	NPC37512
Intermediate Similarity	0.7179	NPC329225
Intermediate Similarity	0.7179	NPC147686
Intermediate Similarity	0.7179	NPC19622
Intermediate Similarity	0.7179	NPC472460
Intermediate Similarity	0.7179	NPC476191
Intermediate Similarity	0.7179	NPC473988
Intermediate Similarity	0.7179	NPC118813
Intermediate Similarity	0.7179	NPC276905
Intermediate Similarity	0.7179	NPC112789
Intermediate Similarity	0.7178	NPC295650
Intermediate Similarity	0.7178	NPC75695
Intermediate Similarity	0.7178	NPC134905
Intermediate Similarity	0.7178	NPC36130
Intermediate Similarity	0.7171	NPC472882
Intermediate Similarity	0.7171	NPC189106
Intermediate Similarity	0.7171	NPC128348
Intermediate Similarity	0.7171	NPC164236
Intermediate Similarity	0.7171	NPC113006
Intermediate Similarity	0.7171	NPC112192
Intermediate Similarity	0.7171	NPC309717
Intermediate Similarity	0.7171	NPC66384
Intermediate Similarity	0.717	NPC149026
Intermediate Similarity	0.717	NPC91560
Intermediate Similarity	0.717	NPC185276
Intermediate Similarity	0.717	NPC143896

Drug Structure

NPD7440 OpenBabel08211712022D 39 41 0 0 1 0 0 0 0 0999 V2000 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 2.5000 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 23 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 11 15 1 0 0 0 0 11 23 2 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 2 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 28 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 24 30 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 10 1 6 0 0 0 27 37 1 0 0 0 0 28 37 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002345
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.19
ALogP	-0.2646
MLogP	3.99
XLogP	7.983
HDA	4
HBD	2
Rotatable Bonds	18
TPSA	118.36
RO5 Violation	2