NPASS drugs

Drug Information

Drug ID:	NPD7488
Drug Name:
Molecular Formula:	C30H39NO4
Canonical SMILES:	OC(=O)CC/C=CCC[C@H]1[C@@H](OCc2ccc(cc2)c2ccccc2)C[C@@H]([C@@H]1N1CCCCC1)O
Standard InCHI:	InChI=1S/C30H39NO4/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34)/b2-1-/t26-,27-,28-,30+/m0/s1
Standard InCHIKey:	GQGRDYWMOPRROR-XUSMOFMBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7488

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	120
0.1-0.2	608
0.2-0.3	1467
0.3-0.4	4802
0.4-0.5	12362
0.5-0.6	10442
0.6-0.7	1039
0.7-0.8	50
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	0.7551	NPC313663
Intermediate Similarity	0.7466	NPC69496
Intermediate Similarity	0.7343	NPC84281
Intermediate Similarity	0.7343	NPC169485
Intermediate Similarity	0.7343	NPC213126
Intermediate Similarity	0.7343	NPC317474
Intermediate Similarity	0.7343	NPC291027
Intermediate Similarity	0.7315	NPC245836
Intermediate Similarity	0.7315	NPC233910
Intermediate Similarity	0.7279	NPC65855
Intermediate Similarity	0.7279	NPC292758
Intermediate Similarity	0.7244	NPC328824
Intermediate Similarity	0.7237	NPC281104
Intermediate Similarity	0.7219	NPC118099
Intermediate Similarity	0.7219	NPC474811
Intermediate Similarity	0.7219	NPC79465
Intermediate Similarity	0.7219	NPC475318
Intermediate Similarity	0.7219	NPC49577
Intermediate Similarity	0.7219	NPC90194
Intermediate Similarity	0.7219	NPC273907
Intermediate Similarity	0.7219	NPC260045
Intermediate Similarity	0.7219	NPC474855
Intermediate Similarity	0.7219	NPC475598
Intermediate Similarity	0.7219	NPC476102
Intermediate Similarity	0.7219	NPC474787
Intermediate Similarity	0.7219	NPC151706
Intermediate Similarity	0.7219	NPC293377
Intermediate Similarity	0.7219	NPC76785
Intermediate Similarity	0.7219	NPC9687
Intermediate Similarity	0.7192	NPC474847
Intermediate Similarity	0.7171	NPC478140
Intermediate Similarity	0.7152	NPC476757
Intermediate Similarity	0.7143	NPC65310
Intermediate Similarity	0.7135	NPC166521
Intermediate Similarity	0.7135	NPC124690
Intermediate Similarity	0.7135	NPC184195
Intermediate Similarity	0.7135	NPC205
Intermediate Similarity	0.7135	NPC281470
Intermediate Similarity	0.7135	NPC172769
Intermediate Similarity	0.7134	NPC475578
Intermediate Similarity	0.7091	NPC476750
Intermediate Similarity	0.7079	NPC108276
Intermediate Similarity	0.7079	NPC163578
Intermediate Similarity	0.7039	NPC64897
Intermediate Similarity	0.7039	NPC90693
Intermediate Similarity	0.7032	NPC239770
Intermediate Similarity	0.7025	NPC44649
Intermediate Similarity	0.7022	NPC40539
Intermediate Similarity	0.7007	NPC285394
Intermediate Similarity	0.7006	NPC473922
Remote Similarity	0.6987	NPC57976
Remote Similarity	0.6986	NPC26285
Remote Similarity	0.6982	NPC476749
Remote Similarity	0.697	NPC235460
Remote Similarity	0.6951	NPC217801
Remote Similarity	0.6882	NPC40234
Remote Similarity	0.686	NPC476227
Remote Similarity	0.6846	NPC477249
Remote Similarity	0.6846	NPC477248
Remote Similarity	0.6832	NPC94602
Remote Similarity	0.6828	NPC254233
Remote Similarity	0.6779	NPC307020
Remote Similarity	0.6772	NPC111586
Remote Similarity	0.6772	NPC261709
Remote Similarity	0.6772	NPC108852
Remote Similarity	0.6768	NPC275839
Remote Similarity	0.6765	NPC107938
Remote Similarity	0.6765	NPC294516
Remote Similarity	0.6761	NPC265002
Remote Similarity	0.6757	NPC160493
Remote Similarity	0.6752	NPC239762
Remote Similarity	0.6752	NPC163392
Remote Similarity	0.675	NPC262216
Remote Similarity	0.6747	NPC93343
Remote Similarity	0.6735	NPC476183
Remote Similarity	0.6724	NPC50016
Remote Similarity	0.6711	NPC40488
Remote Similarity	0.6708	NPC237240
Remote Similarity	0.6708	NPC31171
Remote Similarity	0.6705	NPC137627
Remote Similarity	0.6691	NPC316797
Remote Similarity	0.669	NPC234376
Remote Similarity	0.6689	NPC476184
Remote Similarity	0.6689	NPC476281
Remote Similarity	0.6688	NPC246079
Remote Similarity	0.6686	NPC329717
Remote Similarity	0.6667	NPC473354
Remote Similarity	0.6667	NPC233650
Remote Similarity	0.6667	NPC307139
Remote Similarity	0.6648	NPC229234
Remote Similarity	0.6648	NPC203005
Remote Similarity	0.6647	NPC230611
Remote Similarity	0.6645	NPC5486
Remote Similarity	0.6644	NPC45794
Remote Similarity	0.6628	NPC134858
Remote Similarity	0.6625	NPC204546
Remote Similarity	0.6623	NPC472414
Remote Similarity	0.6623	NPC47667
Remote Similarity	0.6622	NPC190663
Remote Similarity	0.6615	NPC476496
Remote Similarity	0.6609	NPC273755
Remote Similarity	0.6609	NPC306804
Remote Similarity	0.6606	NPC473341
Remote Similarity	0.6605	NPC260194
Remote Similarity	0.6604	NPC473301
Remote Similarity	0.66	NPC476278
Remote Similarity	0.659	NPC475123
Remote Similarity	0.659	NPC474858
Remote Similarity	0.659	NPC475204
Remote Similarity	0.6585	NPC201692
Remote Similarity	0.6581	NPC246913
Remote Similarity	0.6581	NPC42423
Remote Similarity	0.6575	NPC105141
Remote Similarity	0.6575	NPC242764
Remote Similarity	0.6573	NPC269340
Remote Similarity	0.6573	NPC329816
Remote Similarity	0.6571	NPC473402
Remote Similarity	0.6571	NPC159767
Remote Similarity	0.6571	NPC155506
Remote Similarity	0.6571	NPC471165
Remote Similarity	0.6571	NPC279871
Remote Similarity	0.6569	NPC214200
Remote Similarity	0.6569	NPC228400
Remote Similarity	0.6564	NPC173934
Remote Similarity	0.6562	NPC476495
Remote Similarity	0.6562	NPC94687
Remote Similarity	0.6562	NPC106840
Remote Similarity	0.6556	NPC476260
Remote Similarity	0.6556	NPC476241
Remote Similarity	0.6552	NPC210140
Remote Similarity	0.6552	NPC150879
Remote Similarity	0.6549	NPC24777
Remote Similarity	0.6549	NPC158854
Remote Similarity	0.6548	NPC207675
Remote Similarity	0.6548	NPC212699
Remote Similarity	0.6538	NPC239358
Remote Similarity	0.6538	NPC233692
Remote Similarity	0.6536	NPC472706
Remote Similarity	0.6532	NPC469462
Remote Similarity	0.6529	NPC156348
Remote Similarity	0.6529	NPC73644
Remote Similarity	0.6528	NPC273814
Remote Similarity	0.6522	NPC475128
Remote Similarity	0.6522	NPC242355
Remote Similarity	0.6519	NPC127741
Remote Similarity	0.6517	NPC474470
Remote Similarity	0.6513	NPC476125
Remote Similarity	0.6513	NPC4974
Remote Similarity	0.6513	NPC476179
Remote Similarity	0.6512	NPC254700
Remote Similarity	0.651	NPC45777
Remote Similarity	0.651	NPC80150
Remote Similarity	0.651	NPC477061
Remote Similarity	0.651	NPC326895
Remote Similarity	0.65	NPC473562
Remote Similarity	0.6497	NPC472248
Remote Similarity	0.6497	NPC228511
Remote Similarity	0.6497	NPC132847
Remote Similarity	0.6494	NPC71271
Remote Similarity	0.6494	NPC469666
Remote Similarity	0.6491	NPC471052
Remote Similarity	0.6491	NPC471051
Remote Similarity	0.6491	NPC471053
Remote Similarity	0.6491	NPC329640
Remote Similarity	0.649	NPC182333
Remote Similarity	0.649	NPC273336
Remote Similarity	0.6483	NPC172525
Remote Similarity	0.6482	NPC223590
Remote Similarity	0.6481	NPC209509
Remote Similarity	0.648	NPC476321
Remote Similarity	0.6477	NPC26108
Remote Similarity	0.6474	NPC72915
Remote Similarity	0.6471	NPC471527
Remote Similarity	0.6471	NPC275576
Remote Similarity	0.6467	NPC473378
Remote Similarity	0.6467	NPC316896
Remote Similarity	0.6467	NPC473407
Remote Similarity	0.6463	NPC473541
Remote Similarity	0.6461	NPC194671
Remote Similarity	0.6461	NPC269750
Remote Similarity	0.6461	NPC45037
Remote Similarity	0.646	NPC161069
Remote Similarity	0.6457	NPC89831
Remote Similarity	0.6456	NPC126516
Remote Similarity	0.6456	NPC28836
Remote Similarity	0.6456	NPC279045
Remote Similarity	0.6456	NPC113325
Remote Similarity	0.6456	NPC477368
Remote Similarity	0.6456	NPC48929
Remote Similarity	0.6456	NPC311492
Remote Similarity	0.6447	NPC138798
Remote Similarity	0.6447	NPC77691
Remote Similarity	0.6446	NPC162104
Remote Similarity	0.6444	NPC471526
Remote Similarity	0.6444	NPC474745
Remote Similarity	0.6442	NPC49565
Remote Similarity	0.6438	NPC221275
Remote Similarity	0.6433	NPC233860
Remote Similarity	0.6429	NPC475981
Remote Similarity	0.6429	NPC474746

Drug Structure

NPD7488 OpenBabel08211712022D 37 40 0 0 1 0 0 0 0 0999 V2000 2.9543 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 -1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0247 -2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -3.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -2.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -3.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 24 25 1 0 0 0 0 26 13 1 6 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 1 0 0 0 28 35 1 6 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 1 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011405
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918030
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.29
ALogP	-1.1461
MLogP	4.21
XLogP	8.104
HDA	5
HBD	2
Rotatable Bonds	13
TPSA	70
RO5 Violation	2