NPASS drugs

Drug Information

Drug ID:	NPD6032
Drug Name:	Sarpogrelate
Molecular Formula:	C24H31NO6
Canonical SMILES:	COc1cccc(c1)CCc1ccccc1OCC(OC(=O)CCC(=O)O)CN(C)C
Standard InCHI:	InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)
Standard InCHIKey:	FFYNAVGJSYHHFO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6032

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	110
0.1-0.2	637
0.2-0.3	2110
0.3-0.4	6247
0.4-0.5	7337
0.5-0.6	3791
0.6-0.7	9790
0.7-0.8	868
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	0.7986	NPC318591
Intermediate Similarity	0.7986	NPC231163
Intermediate Similarity	0.7721	NPC98748
Intermediate Similarity	0.7714	NPC136112
Intermediate Similarity	0.7714	NPC141739
Intermediate Similarity	0.7714	NPC170749
Intermediate Similarity	0.7703	NPC204546
Intermediate Similarity	0.7698	NPC279379
Intermediate Similarity	0.7643	NPC474237
Intermediate Similarity	0.7622	NPC241354
Intermediate Similarity	0.7609	NPC322569
Intermediate Similarity	0.7606	NPC473993
Intermediate Similarity	0.7591	NPC234956
Intermediate Similarity	0.7586	NPC317601
Intermediate Similarity	0.7586	NPC329427
Intermediate Similarity	0.7569	NPC476399
Intermediate Similarity	0.7556	NPC51345
Intermediate Similarity	0.7551	NPC475011
Intermediate Similarity	0.7551	NPC476018
Intermediate Similarity	0.7551	NPC475029
Intermediate Similarity	0.7536	NPC31314
Intermediate Similarity	0.7536	NPC321133
Intermediate Similarity	0.7536	NPC193193
Intermediate Similarity	0.7535	NPC329272
Intermediate Similarity	0.7517	NPC470392
Intermediate Similarity	0.75	NPC313414
Intermediate Similarity	0.75	NPC188997
Intermediate Similarity	0.75	NPC302211
Intermediate Similarity	0.75	NPC471876
Intermediate Similarity	0.7483	NPC68779
Intermediate Similarity	0.7483	NPC4982
Intermediate Similarity	0.7483	NPC300776
Intermediate Similarity	0.7483	NPC5310
Intermediate Similarity	0.7483	NPC176814
Intermediate Similarity	0.7483	NPC131971
Intermediate Similarity	0.7483	NPC95034
Intermediate Similarity	0.7483	NPC142087
Intermediate Similarity	0.7483	NPC223807
Intermediate Similarity	0.7482	NPC471877
Intermediate Similarity	0.7465	NPC320242
Intermediate Similarity	0.7452	NPC212699
Intermediate Similarity	0.7452	NPC207675
Intermediate Similarity	0.7451	NPC132771
Intermediate Similarity	0.745	NPC281780
Intermediate Similarity	0.7448	NPC475880
Intermediate Similarity	0.7448	NPC475102
Intermediate Similarity	0.7447	NPC470887
Intermediate Similarity	0.7447	NPC474130
Intermediate Similarity	0.7447	NPC255253
Intermediate Similarity	0.7447	NPC261992
Intermediate Similarity	0.7432	NPC281169
Intermediate Similarity	0.7432	NPC311430
Intermediate Similarity	0.7432	NPC291119
Intermediate Similarity	0.7432	NPC113295
Intermediate Similarity	0.7432	NPC224941
Intermediate Similarity	0.7431	NPC226661
Intermediate Similarity	0.7431	NPC210674
Intermediate Similarity	0.7419	NPC182119
Intermediate Similarity	0.7419	NPC236166
Intermediate Similarity	0.7417	NPC100675
Intermediate Similarity	0.7413	NPC120225
Intermediate Similarity	0.7413	NPC213552
Intermediate Similarity	0.741	NPC328485
Intermediate Similarity	0.7407	NPC190212
Intermediate Similarity	0.74	NPC476025
Intermediate Similarity	0.74	NPC475028
Intermediate Similarity	0.74	NPC189724
Intermediate Similarity	0.74	NPC212850
Intermediate Similarity	0.74	NPC83289
Intermediate Similarity	0.7394	NPC109822
Intermediate Similarity	0.7394	NPC94276
Intermediate Similarity	0.7394	NPC140521
Intermediate Similarity	0.7394	NPC89630
Intermediate Similarity	0.7391	NPC283616
Intermediate Similarity	0.7391	NPC474214
Intermediate Similarity	0.7391	NPC159916
Intermediate Similarity	0.7386	NPC473090
Intermediate Similarity	0.7386	NPC304956
Intermediate Similarity	0.7383	NPC471719
Intermediate Similarity	0.7383	NPC92932
Intermediate Similarity	0.7383	NPC90431
Intermediate Similarity	0.7379	NPC59654
Intermediate Similarity	0.7376	NPC204535
Intermediate Similarity	0.7376	NPC46586
Intermediate Similarity	0.7376	NPC473464
Intermediate Similarity	0.7376	NPC325301
Intermediate Similarity	0.7376	NPC71090
Intermediate Similarity	0.7376	NPC476332
Intermediate Similarity	0.7372	NPC33717
Intermediate Similarity	0.7365	NPC211164
Intermediate Similarity	0.7365	NPC67247
Intermediate Similarity	0.7365	NPC309744
Intermediate Similarity	0.7365	NPC34456
Intermediate Similarity	0.7362	NPC329717
Intermediate Similarity	0.7362	NPC474858
Intermediate Similarity	0.7357	NPC267064
Intermediate Similarity	0.7357	NPC473875
Intermediate Similarity	0.7347	NPC230219
Intermediate Similarity	0.7343	NPC88403
Intermediate Similarity	0.7343	NPC280767
Intermediate Similarity	0.7343	NPC289459
Intermediate Similarity	0.7343	NPC249836
Intermediate Similarity	0.7342	NPC56635
Intermediate Similarity	0.7338	NPC53884
Intermediate Similarity	0.7338	NPC258671
Intermediate Similarity	0.7338	NPC474320
Intermediate Similarity	0.7338	NPC163898
Intermediate Similarity	0.7333	NPC155963
Intermediate Similarity	0.7333	NPC126206
Intermediate Similarity	0.7333	NPC26615
Intermediate Similarity	0.7333	NPC280760
Intermediate Similarity	0.7329	NPC79184
Intermediate Similarity	0.7329	NPC307042
Intermediate Similarity	0.7329	NPC158900
Intermediate Similarity	0.7324	NPC320287
Intermediate Similarity	0.7321	NPC329816
Intermediate Similarity	0.7315	NPC161856
Intermediate Similarity	0.7315	NPC51087
Intermediate Similarity	0.731	NPC219923
Intermediate Similarity	0.731	NPC176590
Intermediate Similarity	0.731	NPC478215
Intermediate Similarity	0.731	NPC283079
Intermediate Similarity	0.7308	NPC477879
Intermediate Similarity	0.7305	NPC127389
Intermediate Similarity	0.7305	NPC476165
Intermediate Similarity	0.7305	NPC290451
Intermediate Similarity	0.7303	NPC475044
Intermediate Similarity	0.7303	NPC475063
Intermediate Similarity	0.7299	NPC301321
Intermediate Similarity	0.7297	NPC263064
Intermediate Similarity	0.7297	NPC26394
Intermediate Similarity	0.7297	NPC470871
Intermediate Similarity	0.7292	NPC178284
Intermediate Similarity	0.7292	NPC191037
Intermediate Similarity	0.7292	NPC58607
Intermediate Similarity	0.729	NPC277857
Intermediate Similarity	0.729	NPC115144
Intermediate Similarity	0.7286	NPC471504
Intermediate Similarity	0.7286	NPC232295
Intermediate Similarity	0.7286	NPC473290
Intermediate Similarity	0.7286	NPC474874
Intermediate Similarity	0.7285	NPC151946
Intermediate Similarity	0.7285	NPC475005
Intermediate Similarity	0.7285	NPC474943
Intermediate Similarity	0.7285	NPC265335
Intermediate Similarity	0.7284	NPC469479
Intermediate Similarity	0.7279	NPC474246
Intermediate Similarity	0.7279	NPC247018
Intermediate Similarity	0.7279	NPC307123
Intermediate Similarity	0.7279	NPC97870
Intermediate Similarity	0.7279	NPC474143
Intermediate Similarity	0.7273	NPC190086
Intermediate Similarity	0.7273	NPC147896
Intermediate Similarity	0.7273	NPC48990
Intermediate Similarity	0.7273	NPC78446
Intermediate Similarity	0.7273	NPC293701
Intermediate Similarity	0.7273	NPC246704
Intermediate Similarity	0.7273	NPC114901
Intermediate Similarity	0.7273	NPC276962
Intermediate Similarity	0.7267	NPC471988
Intermediate Similarity	0.7267	NPC471664
Intermediate Similarity	0.7267	NPC38099
Intermediate Similarity	0.7267	NPC329640
Intermediate Similarity	0.7267	NPC471665
Intermediate Similarity	0.7267	NPC26954
Intermediate Similarity	0.7266	NPC206205
Intermediate Similarity	0.7266	NPC205502
Intermediate Similarity	0.7266	NPC474040
Intermediate Similarity	0.7266	NPC277460
Intermediate Similarity	0.726	NPC271832
Intermediate Similarity	0.726	NPC238309
Intermediate Similarity	0.726	NPC97326
Intermediate Similarity	0.726	NPC83062
Intermediate Similarity	0.7255	NPC164599
Intermediate Similarity	0.7255	NPC184053
Intermediate Similarity	0.7254	NPC471314
Intermediate Similarity	0.7254	NPC327070
Intermediate Similarity	0.7254	NPC471315
Intermediate Similarity	0.7254	NPC132518
Intermediate Similarity	0.7254	NPC477151
Intermediate Similarity	0.7248	NPC187616
Intermediate Similarity	0.7248	NPC264956
Intermediate Similarity	0.7248	NPC49603
Intermediate Similarity	0.7248	NPC193026
Intermediate Similarity	0.7248	NPC135127
Intermediate Similarity	0.7248	NPC477210
Intermediate Similarity	0.7248	NPC473054
Intermediate Similarity	0.7246	NPC154256
Intermediate Similarity	0.7246	NPC290470
Intermediate Similarity	0.7244	NPC143892
Intermediate Similarity	0.7244	NPC299090
Intermediate Similarity	0.7244	NPC283081
Intermediate Similarity	0.7244	NPC206579
Intermediate Similarity	0.7244	NPC221383
Intermediate Similarity	0.7244	NPC11800
Intermediate Similarity	0.7241	NPC292056
Intermediate Similarity	0.7241	NPC319625
Intermediate Similarity	0.7241	NPC41706
Intermediate Similarity	0.7241	NPC242032
Intermediate Similarity	0.7241	NPC98745

Drug Structure

NPD6032 OpenBabel08211708292D 32 33 0 0 1 0 0 0 0 0999 V2000 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 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 -0.8660 -0.5000 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 1.7321 -0.0000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 -0.8660 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 0.8660 -0.5000 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 -0.8660 2.5000 0.0000 C 0 0 3 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 -4.3301 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 0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 10 22 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 19 22 1 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 22 30 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001427
DrugBank
ChEMBL
IUPHAR/BPS	210
PharmaGKB
KEGG Drug
PubChem CID	5160
ChEBI
CAS Number

Drug Properties

Molecular Weight	429.22
ALogP	-0.1518
MLogP	3.33
XLogP	4.512
HDA	5
HBD	1
Rotatable Bonds	18
TPSA	85.3
RO5 Violation	1