NPASS drugs

Drug Information

Drug ID:	NPD7229
Drug Name:	Fasiglifam
Molecular Formula:	C29H32O7S
Canonical SMILES:	OC(=O)C[C@@H]1COc2c1ccc(c2)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C
Standard InCHI:	InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
Standard InCHIKey:	BZCALJIHZVNMGJ-HSZRJFAPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7229

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	247
0.1-0.2	1233
0.2-0.3	2180
0.3-0.4	5413
0.4-0.5	8272
0.5-0.6	3153
0.6-0.7	6238
0.7-0.8	4151
0.8-0.85	3
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	0.8199	NPC142863
Intermediate Similarity	0.8024	NPC165483
Intermediate Similarity	0.8024	NPC146211
Intermediate Similarity	0.7975	NPC17101
Intermediate Similarity	0.7975	NPC77903
Intermediate Similarity	0.7964	NPC297531
Intermediate Similarity	0.7964	NPC213936
Intermediate Similarity	0.7964	NPC148938
Intermediate Similarity	0.795	NPC18211
Intermediate Similarity	0.7941	NPC177100
Intermediate Similarity	0.7941	NPC139540
Intermediate Similarity	0.7939	NPC119929
Intermediate Similarity	0.7929	NPC239118
Intermediate Similarity	0.7917	NPC55463
Intermediate Similarity	0.7917	NPC166116
Intermediate Similarity	0.7904	NPC477669
Intermediate Similarity	0.7904	NPC235333
Intermediate Similarity	0.7901	NPC470932
Intermediate Similarity	0.7875	NPC155552
Intermediate Similarity	0.7875	NPC472523
Intermediate Similarity	0.787	NPC246647
Intermediate Similarity	0.787	NPC212967
Intermediate Similarity	0.787	NPC268360
Intermediate Similarity	0.787	NPC158542
Intermediate Similarity	0.787	NPC164110
Intermediate Similarity	0.787	NPC96342
Intermediate Similarity	0.7853	NPC131766
Intermediate Similarity	0.7844	NPC207624
Intermediate Similarity	0.7844	NPC217447
Intermediate Similarity	0.7844	NPC271681
Intermediate Similarity	0.7844	NPC178574
Intermediate Similarity	0.7844	NPC273483
Intermediate Similarity	0.7844	NPC65591
Intermediate Similarity	0.7844	NPC142308
Intermediate Similarity	0.784	NPC143092
Intermediate Similarity	0.7836	NPC155754
Intermediate Similarity	0.7836	NPC18380
Intermediate Similarity	0.7836	NPC109061
Intermediate Similarity	0.7836	NPC92589
Intermediate Similarity	0.7836	NPC124747
Intermediate Similarity	0.7831	NPC13282
Intermediate Similarity	0.7831	NPC475460
Intermediate Similarity	0.7831	NPC307780
Intermediate Similarity	0.7831	NPC309979
Intermediate Similarity	0.7829	NPC180768
Intermediate Similarity	0.7829	NPC477573
Intermediate Similarity	0.7829	NPC477572
Intermediate Similarity	0.7829	NPC477571
Intermediate Similarity	0.7824	NPC218818
Intermediate Similarity	0.7824	NPC4950
Intermediate Similarity	0.7824	NPC98083
Intermediate Similarity	0.7824	NPC328122
Intermediate Similarity	0.7824	NPC474373
Intermediate Similarity	0.7824	NPC7543
Intermediate Similarity	0.7824	NPC209473
Intermediate Similarity	0.7824	NPC166456
Intermediate Similarity	0.7824	NPC472299
Intermediate Similarity	0.7824	NPC329743
Intermediate Similarity	0.7824	NPC94220
Intermediate Similarity	0.7824	NPC24339
Intermediate Similarity	0.7818	NPC145467
Intermediate Similarity	0.7818	NPC146388
Intermediate Similarity	0.7811	NPC477674
Intermediate Similarity	0.7811	NPC180924
Intermediate Similarity	0.7805	NPC286038
Intermediate Similarity	0.7805	NPC237208
Intermediate Similarity	0.7803	NPC222531
Intermediate Similarity	0.7798	NPC169990
Intermediate Similarity	0.7798	NPC1477
Intermediate Similarity	0.7798	NPC210942
Intermediate Similarity	0.7798	NPC472799
Intermediate Similarity	0.7798	NPC273578
Intermediate Similarity	0.7798	NPC213608
Intermediate Similarity	0.7791	NPC249070
Intermediate Similarity	0.7791	NPC471305
Intermediate Similarity	0.7791	NPC71739
Intermediate Similarity	0.7791	NPC473012
Intermediate Similarity	0.7784	NPC477673
Intermediate Similarity	0.7784	NPC317715
Intermediate Similarity	0.7784	NPC78835
Intermediate Similarity	0.7784	NPC478148
Intermediate Similarity	0.7784	NPC115324
Intermediate Similarity	0.7784	NPC316960
Intermediate Similarity	0.7784	NPC106372
Intermediate Similarity	0.7784	NPC148945
Intermediate Similarity	0.7784	NPC474417
Intermediate Similarity	0.7784	NPC149526
Intermediate Similarity	0.7784	NPC204561
Intermediate Similarity	0.7784	NPC477672
Intermediate Similarity	0.7784	NPC23668
Intermediate Similarity	0.7784	NPC309512
Intermediate Similarity	0.7784	NPC58668
Intermediate Similarity	0.7784	NPC170169
Intermediate Similarity	0.7784	NPC193976
Intermediate Similarity	0.7784	NPC290671
Intermediate Similarity	0.7778	NPC310399
Intermediate Similarity	0.7778	NPC96593
Intermediate Similarity	0.7778	NPC292863
Intermediate Similarity	0.7778	NPC119910
Intermediate Similarity	0.7778	NPC115432
Intermediate Similarity	0.7778	NPC470810
Intermediate Similarity	0.7778	NPC184326
Intermediate Similarity	0.7778	NPC260296
Intermediate Similarity	0.7778	NPC73422
Intermediate Similarity	0.7771	NPC146014
Intermediate Similarity	0.7771	NPC233267
Intermediate Similarity	0.7771	NPC291049
Intermediate Similarity	0.7765	NPC143328
Intermediate Similarity	0.7765	NPC123153
Intermediate Similarity	0.7765	NPC207584
Intermediate Similarity	0.7765	NPC19947
Intermediate Similarity	0.7764	NPC310370
Intermediate Similarity	0.7764	NPC183642
Intermediate Similarity	0.7759	NPC53640
Intermediate Similarity	0.7759	NPC43065
Intermediate Similarity	0.7758	NPC308200
Intermediate Similarity	0.7758	NPC125801
Intermediate Similarity	0.7758	NPC12305
Intermediate Similarity	0.7758	NPC66991
Intermediate Similarity	0.7753	NPC324220
Intermediate Similarity	0.7753	NPC312630
Intermediate Similarity	0.7751	NPC198490
Intermediate Similarity	0.7751	NPC99199
Intermediate Similarity	0.775	NPC307883
Intermediate Similarity	0.7746	NPC473009
Intermediate Similarity	0.7744	NPC29577
Intermediate Similarity	0.7744	NPC471608
Intermediate Similarity	0.7744	NPC134621
Intermediate Similarity	0.7738	NPC154683
Intermediate Similarity	0.7738	NPC175978
Intermediate Similarity	0.7738	NPC40356
Intermediate Similarity	0.7738	NPC87708
Intermediate Similarity	0.7738	NPC245948
Intermediate Similarity	0.7738	NPC5871
Intermediate Similarity	0.7733	NPC288149
Intermediate Similarity	0.7733	NPC312273
Intermediate Similarity	0.7733	NPC301256
Intermediate Similarity	0.7733	NPC90336
Intermediate Similarity	0.7733	NPC137232
Intermediate Similarity	0.7727	NPC91043
Intermediate Similarity	0.7727	NPC477883
Intermediate Similarity	0.7725	NPC78335
Intermediate Similarity	0.7725	NPC470107
Intermediate Similarity	0.7725	NPC227122
Intermediate Similarity	0.7725	NPC295036
Intermediate Similarity	0.7725	NPC474660
Intermediate Similarity	0.7725	NPC230713
Intermediate Similarity	0.7722	NPC213122
Intermediate Similarity	0.7719	NPC226287
Intermediate Similarity	0.7719	NPC125713
Intermediate Similarity	0.7719	NPC40583
Intermediate Similarity	0.7719	NPC244750
Intermediate Similarity	0.7719	NPC195167
Intermediate Similarity	0.7714	NPC76647
Intermediate Similarity	0.7711	NPC39195
Intermediate Similarity	0.7711	NPC105415
Intermediate Similarity	0.7711	NPC472841
Intermediate Similarity	0.7706	NPC32373
Intermediate Similarity	0.7706	NPC237946
Intermediate Similarity	0.7701	NPC474591
Intermediate Similarity	0.7701	NPC473010
Intermediate Similarity	0.7697	NPC163846
Intermediate Similarity	0.7697	NPC267509
Intermediate Similarity	0.7697	NPC225173
Intermediate Similarity	0.7697	NPC25844
Intermediate Similarity	0.7697	NPC473927
Intermediate Similarity	0.7692	NPC329844
Intermediate Similarity	0.7692	NPC472462
Intermediate Similarity	0.7692	NPC183874
Intermediate Similarity	0.7688	NPC261896
Intermediate Similarity	0.7683	NPC295696
Intermediate Similarity	0.7683	NPC95123
Intermediate Similarity	0.7683	NPC184702
Intermediate Similarity	0.7683	NPC66404
Intermediate Similarity	0.7679	NPC178484
Intermediate Similarity	0.7679	NPC227166
Intermediate Similarity	0.7679	NPC476452
Intermediate Similarity	0.7679	NPC133856
Intermediate Similarity	0.7679	NPC72958
Intermediate Similarity	0.7679	NPC232645
Intermediate Similarity	0.7679	NPC476434
Intermediate Similarity	0.7674	NPC143050
Intermediate Similarity	0.7674	NPC47623
Intermediate Similarity	0.7673	NPC15109
Intermediate Similarity	0.7673	NPC11727
Intermediate Similarity	0.7673	NPC125579
Intermediate Similarity	0.7673	NPC211386
Intermediate Similarity	0.7669	NPC250755
Intermediate Similarity	0.7669	NPC273657
Intermediate Similarity	0.7669	NPC106920
Intermediate Similarity	0.7665	NPC65775
Intermediate Similarity	0.7665	NPC226644
Intermediate Similarity	0.7665	NPC100985
Intermediate Similarity	0.7665	NPC97028
Intermediate Similarity	0.7665	NPC97029
Intermediate Similarity	0.7665	NPC288036
Intermediate Similarity	0.7665	NPC37226
Intermediate Similarity	0.7665	NPC178202
Intermediate Similarity	0.7665	NPC158338
Intermediate Similarity	0.7665	NPC10027

Drug Structure

NPD7229 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 -3.4641 -0.0000 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 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 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 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -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 -0.0000 1.0000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1990 -3.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8627 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8682 -2.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 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 -8.6603 -2.0000 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 -8.5081 -4.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4862 -4.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8389 -5.4155 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 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2694 -2.1691 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 -8.1479 -6.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 37 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 26 1 0 0 0 0 10 34 1 0 0 0 0 11 37 1 0 0 0 0 12 19 1 0 0 0 0 12 25 2 0 0 0 0 13 20 2 0 0 0 0 13 25 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 28 1 0 0 0 0 16 24 2 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 29 2 0 0 0 0 20 29 1 0 0 0 0 22 29 1 0 0 0 0 23 15 1 6 0 0 0 23 26 1 0 0 0 0 24 35 1 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 27 36 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 38 1 0 0 0 0 32 37 2 0 0 0 0 33 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002926; DIB002820
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24857286; 57339446
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.19
ALogP	-0.2539
MLogP	3.77
XLogP	6.617
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	107.51
RO5 Violation	2