NPASS drugs

Drug Information

Drug ID:	NPD7508
Drug Name:	BMS-182193
Molecular Formula:	C30H45N3O6
Canonical SMILES:	O[C@@H]([C@H](Cc1ccccc1)N=C(OC(C)(C)C)O)CNC[C@H]([C@H](Cc1ccccc1)N=C(OC(C)(C)C)O)O
Standard InCHI:	InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
Standard InCHIKey:	KKRYDPVDJYCEER-QEGGNFSNSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7508

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	76
0.1-0.2	492
0.2-0.3	1644
0.3-0.4	10644
0.4-0.5	14124
0.5-0.6	3342
0.6-0.7	507
0.7-0.8	61
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	0.7807	NPC194390
Intermediate Similarity	0.7807	NPC304761
Intermediate Similarity	0.7807	NPC113326
Intermediate Similarity	0.7807	NPC226778
Intermediate Similarity	0.7807	NPC224610
Intermediate Similarity	0.7807	NPC150254
Intermediate Similarity	0.7807	NPC88267
Intermediate Similarity	0.7807	NPC147000
Intermediate Similarity	0.7632	NPC327226
Intermediate Similarity	0.7619	NPC35996
Intermediate Similarity	0.76	NPC71684
Intermediate Similarity	0.7568	NPC58674
Intermediate Similarity	0.7541	NPC101139
Intermediate Similarity	0.752	NPC477061
Intermediate Similarity	0.752	NPC45777
Intermediate Similarity	0.75	NPC25565
Intermediate Similarity	0.75	NPC314992
Intermediate Similarity	0.748	NPC2265
Intermediate Similarity	0.7442	NPC477937
Intermediate Similarity	0.7434	NPC473501
Intermediate Similarity	0.7434	NPC475439
Intermediate Similarity	0.7434	NPC311242
Intermediate Similarity	0.7417	NPC319579
Intermediate Similarity	0.7391	NPC228400
Intermediate Similarity	0.7391	NPC214200
Intermediate Similarity	0.7368	NPC290515
Intermediate Similarity	0.7368	NPC303611
Intermediate Similarity	0.7368	NPC164514
Intermediate Similarity	0.7368	NPC108606
Intermediate Similarity	0.7368	NPC226096
Intermediate Similarity	0.7339	NPC470544
Intermediate Similarity	0.7333	NPC65855
Intermediate Similarity	0.7333	NPC292758
Intermediate Similarity	0.7333	NPC24777
Intermediate Similarity	0.7328	NPC40488
Intermediate Similarity	0.7297	NPC245259
Intermediate Similarity	0.7295	NPC474584
Intermediate Similarity	0.7288	NPC67043
Intermediate Similarity	0.7288	NPC211551
Intermediate Similarity	0.728	NPC470545
Intermediate Similarity	0.7266	NPC252878
Intermediate Similarity	0.7257	NPC161972
Intermediate Similarity	0.7257	NPC303045
Intermediate Similarity	0.7227	NPC327481
Intermediate Similarity	0.7222	NPC470546
Intermediate Similarity	0.7209	NPC46427
Intermediate Similarity	0.7206	NPC478140
Intermediate Similarity	0.7143	NPC169328
Intermediate Similarity	0.7143	NPC226438
Intermediate Similarity	0.7122	NPC168861
Intermediate Similarity	0.712	NPC197470
Intermediate Similarity	0.7109	NPC476990
Intermediate Similarity	0.7105	NPC20142
Intermediate Similarity	0.7105	NPC215351
Intermediate Similarity	0.7099	NPC47667
Intermediate Similarity	0.7087	NPC237420
Intermediate Similarity	0.7087	NPC310467
Intermediate Similarity	0.7054	NPC202521
Intermediate Similarity	0.7054	NPC172128
Intermediate Similarity	0.704	NPC33742
Intermediate Similarity	0.7029	NPC132636
Remote Similarity	0.6992	NPC319766
Remote Similarity	0.6984	NPC213
Remote Similarity	0.6984	NPC10286
Remote Similarity	0.6978	NPC214988
Remote Similarity	0.6977	NPC190663
Remote Similarity	0.6977	NPC478014
Remote Similarity	0.6977	NPC478015
Remote Similarity	0.6977	NPC478016
Remote Similarity	0.6975	NPC164859
Remote Similarity	0.6972	NPC314114
Remote Similarity	0.697	NPC474479
Remote Similarity	0.696	NPC474544
Remote Similarity	0.696	NPC276949
Remote Similarity	0.696	NPC35850
Remote Similarity	0.696	NPC1986
Remote Similarity	0.6957	NPC127741
Remote Similarity	0.6947	NPC6975
Remote Similarity	0.694	NPC111428
Remote Similarity	0.6935	NPC329011
Remote Similarity	0.6917	NPC136453
Remote Similarity	0.6916	NPC309279
Remote Similarity	0.6903	NPC78041
Remote Similarity	0.6903	NPC74936
Remote Similarity	0.6903	NPC209764
Remote Similarity	0.6903	NPC141139
Remote Similarity	0.6903	NPC121872
Remote Similarity	0.6903	NPC159178
Remote Similarity	0.6903	NPC471307
Remote Similarity	0.6901	NPC315266
Remote Similarity	0.6899	NPC283760
Remote Similarity	0.6894	NPC307020
Remote Similarity	0.6884	NPC314835
Remote Similarity	0.6879	NPC161069
Remote Similarity	0.6875	NPC137096
Remote Similarity	0.687	NPC160493
Remote Similarity	0.6866	NPC152850
Remote Similarity	0.6866	NPC71933
Remote Similarity	0.6866	NPC239990
Remote Similarity	0.6866	NPC89923
Remote Similarity	0.6866	NPC105114
Remote Similarity	0.6857	NPC239762
Remote Similarity	0.6857	NPC163392
Remote Similarity	0.6842	NPC474847
Remote Similarity	0.6838	NPC293628
Remote Similarity	0.6838	NPC122493
Remote Similarity	0.6838	NPC10781
Remote Similarity	0.6835	NPC68865
Remote Similarity	0.6815	NPC469666
Remote Similarity	0.6815	NPC311753
Remote Similarity	0.6814	NPC470877
Remote Similarity	0.6812	NPC141050
Remote Similarity	0.6812	NPC267237
Remote Similarity	0.6803	NPC122590
Remote Similarity	0.6803	NPC473341
Remote Similarity	0.6789	NPC73637
Remote Similarity	0.6789	NPC121478
Remote Similarity	0.6788	NPC246913
Remote Similarity	0.6788	NPC326966
Remote Similarity	0.6788	NPC246079
Remote Similarity	0.6786	NPC77992
Remote Similarity	0.6783	NPC209509
Remote Similarity	0.6781	NPC7817
Remote Similarity	0.6781	NPC475168
Remote Similarity	0.6759	NPC184030
Remote Similarity	0.6759	NPC164449
Remote Similarity	0.6757	NPC470902
Remote Similarity	0.6755	NPC471527
Remote Similarity	0.6752	NPC471320
Remote Similarity	0.6752	NPC471319
Remote Similarity	0.6746	NPC273814
Remote Similarity	0.6739	NPC287401
Remote Similarity	0.6724	NPC471309
Remote Similarity	0.6723	NPC12730
Remote Similarity	0.6718	NPC80150
Remote Similarity	0.6716	NPC4974
Remote Similarity	0.6716	NPC101719
Remote Similarity	0.6715	NPC157311
Remote Similarity	0.6714	NPC471265
Remote Similarity	0.6714	NPC471264
Remote Similarity	0.6695	NPC324569
Remote Similarity	0.6692	NPC472415
Remote Similarity	0.6692	NPC476278
Remote Similarity	0.6691	NPC248283
Remote Similarity	0.6691	NPC101372
Remote Similarity	0.6691	NPC473322
Remote Similarity	0.669	NPC138775
Remote Similarity	0.6689	NPC1390
Remote Similarity	0.6689	NPC62104
Remote Similarity	0.6667	NPC108339
Remote Similarity	0.6667	NPC8761
Remote Similarity	0.6667	NPC469457
Remote Similarity	0.6667	NPC273830
Remote Similarity	0.6667	NPC44805
Remote Similarity	0.6667	NPC316797
Remote Similarity	0.6667	NPC169016
Remote Similarity	0.6644	NPC105717
Remote Similarity	0.6644	NPC476742
Remote Similarity	0.6643	NPC83289
Remote Similarity	0.6643	NPC57976
Remote Similarity	0.6643	NPC212850
Remote Similarity	0.6643	NPC189724
Remote Similarity	0.6642	NPC222466
Remote Similarity	0.6642	NPC325651
Remote Similarity	0.6642	NPC69496
Remote Similarity	0.6642	NPC271808
Remote Similarity	0.6642	NPC22746
Remote Similarity	0.6639	NPC322598
Remote Similarity	0.6637	NPC471638
Remote Similarity	0.6636	NPC475199
Remote Similarity	0.6636	NPC283012
Remote Similarity	0.6622	NPC300443
Remote Similarity	0.662	NPC476259
Remote Similarity	0.6619	NPC307123
Remote Similarity	0.6619	NPC247018
Remote Similarity	0.6619	NPC97870
Remote Similarity	0.6618	NPC322366
Remote Similarity	0.6617	NPC291027
Remote Similarity	0.6617	NPC213126
Remote Similarity	0.6617	NPC84281
Remote Similarity	0.6617	NPC317474
Remote Similarity	0.6617	NPC169485
Remote Similarity	0.6615	NPC38458
Remote Similarity	0.6615	NPC311737
Remote Similarity	0.6609	NPC316108
Remote Similarity	0.6607	NPC99482
Remote Similarity	0.66	NPC476741
Remote Similarity	0.6599	NPC2501
Remote Similarity	0.6597	NPC476978
Remote Similarity	0.6597	NPC204546
Remote Similarity	0.6597	NPC52748
Remote Similarity	0.6594	NPC255447
Remote Similarity	0.6594	NPC130309
Remote Similarity	0.6591	NPC326232
Remote Similarity	0.6589	NPC317254
Remote Similarity	0.6573	NPC469427
Remote Similarity	0.6573	NPC469426
Remote Similarity	0.6573	NPC168113
Remote Similarity	0.6573	NPC263493
Remote Similarity	0.6573	NPC269398

Drug Structure

NPD7508 OpenBabel08211712022D 44 45 0 0 1 0 0 0 0 0999 V2000 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 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 -6.9282 -3.0000 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 1.7321 -0.0000 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 -6.0622 -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 0.8660 0.5000 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 -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 -4.3301 1.5000 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 -6.0622 -1.5000 0.0000 C 0 0 0 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 -5.1962 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 2 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 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 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 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 -6.9282 2.0000 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 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 H 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 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 23 17 1 6 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 24 18 1 1 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 19 1 1 0 0 0 25 34 1 0 0 0 0 26 20 1 1 0 0 0 26 35 1 0 0 0 0 27 32 2 3 0 0 0 27 36 1 0 0 0 0 27 38 1 0 0 0 0 28 33 2 3 0 0 0 28 37 1 0 0 0 0 28 39 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008623
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	543.33
ALogP	1.3868
MLogP	3.77
XLogP	8.84
HDA	9
HBD	5
Rotatable Bonds	26
TPSA	136.13
RO5 Violation	2