NPASS drugs

Drug Information

Drug ID:	NPD7702
Drug Name:
Molecular Formula:	C32H37NO4
Canonical SMILES:	OC(=O)C(c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1)(C)C
Standard InCHI:	InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
Standard InCHIKey:	XGHOVGYJHWQGCC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7702

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	108
0.1-0.2	610
0.2-0.3	1487
0.3-0.4	3745
0.4-0.5	9713
0.5-0.6	11533
0.6-0.7	3433
0.7-0.8	258
0.8-0.85	2
0.85-0.9	1
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
High Similarity	0.8613	NPC313663
Intermediate Similarity	0.8162	NPC285394
Intermediate Similarity	0.8015	NPC26285
Intermediate Similarity	0.7885	NPC476750
Intermediate Similarity	0.7857	NPC473220
Intermediate Similarity	0.7857	NPC470753
Intermediate Similarity	0.7786	NPC470765
Intermediate Similarity	0.775	NPC476749
Intermediate Similarity	0.774	NPC281104
Intermediate Similarity	0.7724	NPC203486
Intermediate Similarity	0.7714	NPC295664
Intermediate Similarity	0.766	NPC275576
Intermediate Similarity	0.7634	NPC469636
Intermediate Similarity	0.7606	NPC169913
Intermediate Similarity	0.7603	NPC329913
Intermediate Similarity	0.7603	NPC126516
Intermediate Similarity	0.7576	NPC158854
Intermediate Similarity	0.7483	NPC48929
Intermediate Similarity	0.7482	NPC473243
Intermediate Similarity	0.7431	NPC115797
Intermediate Similarity	0.7431	NPC51448
Intermediate Similarity	0.7417	NPC224491
Intermediate Similarity	0.7415	NPC472656
Intermediate Similarity	0.7413	NPC65310
Intermediate Similarity	0.7407	NPC128368
Intermediate Similarity	0.74	NPC472395
Intermediate Similarity	0.74	NPC472371
Intermediate Similarity	0.7394	NPC472704
Intermediate Similarity	0.7391	NPC469574
Intermediate Similarity	0.7391	NPC45794
Intermediate Similarity	0.7383	NPC316906
Intermediate Similarity	0.7376	NPC213126
Intermediate Similarity	0.7376	NPC317474
Intermediate Similarity	0.7376	NPC84281
Intermediate Similarity	0.7376	NPC291027
Intermediate Similarity	0.7376	NPC169485
Intermediate Similarity	0.7346	NPC253738
Intermediate Similarity	0.7329	NPC471832
Intermediate Similarity	0.7324	NPC472703
Intermediate Similarity	0.732	NPC477468
Intermediate Similarity	0.7317	NPC30171
Intermediate Similarity	0.7286	NPC204784
Intermediate Similarity	0.7279	NPC72915
Intermediate Similarity	0.7279	NPC470278
Intermediate Similarity	0.7273	NPC472573
Intermediate Similarity	0.7273	NPC95265
Intermediate Similarity	0.7273	NPC57628
Intermediate Similarity	0.7273	NPC95810
Intermediate Similarity	0.7273	NPC476974
Intermediate Similarity	0.7273	NPC472569
Intermediate Similarity	0.7273	NPC163719
Intermediate Similarity	0.7273	NPC475122
Intermediate Similarity	0.7273	NPC472570
Intermediate Similarity	0.7273	NPC11685
Intermediate Similarity	0.7273	NPC70716
Intermediate Similarity	0.7273	NPC188865
Intermediate Similarity	0.7273	NPC125106
Intermediate Similarity	0.7273	NPC25768
Intermediate Similarity	0.7273	NPC85511
Intermediate Similarity	0.7267	NPC472372
Intermediate Similarity	0.7267	NPC472374
Intermediate Similarity	0.7266	NPC228318
Intermediate Similarity	0.7252	NPC474365
Intermediate Similarity	0.7252	NPC301943
Intermediate Similarity	0.7244	NPC281717
Intermediate Similarity	0.7241	NPC472706
Intermediate Similarity	0.7237	NPC475400
Intermediate Similarity	0.723	NPC472394
Intermediate Similarity	0.7226	NPC96903
Intermediate Similarity	0.7226	NPC70403
Intermediate Similarity	0.7226	NPC470159
Intermediate Similarity	0.7226	NPC470157
Intermediate Similarity	0.7226	NPC472575
Intermediate Similarity	0.7226	NPC472572
Intermediate Similarity	0.7226	NPC476973
Intermediate Similarity	0.7226	NPC471104
Intermediate Similarity	0.7226	NPC29704
Intermediate Similarity	0.7226	NPC472571
Intermediate Similarity	0.7226	NPC174982
Intermediate Similarity	0.7226	NPC184817
Intermediate Similarity	0.7226	NPC472568
Intermediate Similarity	0.7226	NPC472556
Intermediate Similarity	0.7226	NPC473088
Intermediate Similarity	0.7226	NPC171525
Intermediate Similarity	0.7226	NPC177940
Intermediate Similarity	0.7226	NPC469349
Intermediate Similarity	0.7226	NPC158663
Intermediate Similarity	0.7226	NPC200471
Intermediate Similarity	0.7211	NPC147561
Intermediate Similarity	0.7208	NPC163087
Intermediate Similarity	0.7206	NPC158282
Intermediate Similarity	0.72	NPC477896
Intermediate Similarity	0.72	NPC477893
Intermediate Similarity	0.7197	NPC92293
Intermediate Similarity	0.7197	NPC301556
Intermediate Similarity	0.7197	NPC266265
Intermediate Similarity	0.7197	NPC473215
Intermediate Similarity	0.7197	NPC471101
Intermediate Similarity	0.7197	NPC270590
Intermediate Similarity	0.7192	NPC472707
Intermediate Similarity	0.719	NPC266374
Intermediate Similarity	0.719	NPC16912
Intermediate Similarity	0.7185	NPC292758
Intermediate Similarity	0.7185	NPC65855
Intermediate Similarity	0.7183	NPC50872
Intermediate Similarity	0.7179	NPC474935
Intermediate Similarity	0.7174	NPC221275
Intermediate Similarity	0.7171	NPC475652
Intermediate Similarity	0.7171	NPC210591
Intermediate Similarity	0.7171	NPC214550
Intermediate Similarity	0.7163	NPC202015
Intermediate Similarity	0.7161	NPC241951
Intermediate Similarity	0.7161	NPC475759
Intermediate Similarity	0.7161	NPC470152
Intermediate Similarity	0.7159	NPC184195
Intermediate Similarity	0.7159	NPC281470
Intermediate Similarity	0.7159	NPC205
Intermediate Similarity	0.7159	NPC124690
Intermediate Similarity	0.7159	NPC166521
Intermediate Similarity	0.7159	NPC172769
Intermediate Similarity	0.7153	NPC328107
Intermediate Similarity	0.7153	NPC228739
Intermediate Similarity	0.7152	NPC472545
Intermediate Similarity	0.7152	NPC470245
Intermediate Similarity	0.7152	NPC472551
Intermediate Similarity	0.7152	NPC473214
Intermediate Similarity	0.7143	NPC269457
Intermediate Similarity	0.7143	NPC69496
Intermediate Similarity	0.7143	NPC40539
Intermediate Similarity	0.7134	NPC472574
Intermediate Similarity	0.7133	NPC269923
Intermediate Similarity	0.7133	NPC167323
Intermediate Similarity	0.7132	NPC476003
Intermediate Similarity	0.7132	NPC210089
Intermediate Similarity	0.7124	NPC473613
Intermediate Similarity	0.7124	NPC100913
Intermediate Similarity	0.7124	NPC473081
Intermediate Similarity	0.7124	NPC473085
Intermediate Similarity	0.7124	NPC184747
Intermediate Similarity	0.7124	NPC473112
Intermediate Similarity	0.7124	NPC473758
Intermediate Similarity	0.7124	NPC476094
Intermediate Similarity	0.7124	NPC200592
Intermediate Similarity	0.7124	NPC97667
Intermediate Similarity	0.7124	NPC4341
Intermediate Similarity	0.7124	NPC48017
Intermediate Similarity	0.7124	NPC275592
Intermediate Similarity	0.7124	NPC43241
Intermediate Similarity	0.7124	NPC147880
Intermediate Similarity	0.7124	NPC211137
Intermediate Similarity	0.7124	NPC473060
Intermediate Similarity	0.7124	NPC171207
Intermediate Similarity	0.7124	NPC473109
Intermediate Similarity	0.7124	NPC90614
Intermediate Similarity	0.7115	NPC473541
Intermediate Similarity	0.7105	NPC39549
Intermediate Similarity	0.7105	NPC475373
Intermediate Similarity	0.7105	NPC283375
Intermediate Similarity	0.7105	NPC183122
Intermediate Similarity	0.7103	NPC474847
Intermediate Similarity	0.7102	NPC163578
Intermediate Similarity	0.7102	NPC108276
Intermediate Similarity	0.7101	NPC153053
Intermediate Similarity	0.7101	NPC474363
Intermediate Similarity	0.7101	NPC307651
Intermediate Similarity	0.7099	NPC42211
Intermediate Similarity	0.7097	NPC147217
Intermediate Similarity	0.7097	NPC139067
Intermediate Similarity	0.7097	NPC475429
Intermediate Similarity	0.7097	NPC91703
Intermediate Similarity	0.7097	NPC473673
Intermediate Similarity	0.7097	NPC191082
Intermediate Similarity	0.7097	NPC270498
Intermediate Similarity	0.7097	NPC177340
Intermediate Similarity	0.7097	NPC246480
Intermediate Similarity	0.7095	NPC272946
Intermediate Similarity	0.7092	NPC254233
Intermediate Similarity	0.7089	NPC476975
Intermediate Similarity	0.7083	NPC223351
Intermediate Similarity	0.708	NPC82899
Intermediate Similarity	0.708	NPC270699
Intermediate Similarity	0.708	NPC79496
Intermediate Similarity	0.708	NPC321852
Intermediate Similarity	0.7078	NPC41481
Intermediate Similarity	0.7078	NPC118080
Intermediate Similarity	0.7078	NPC472576
Intermediate Similarity	0.7078	NPC27377
Intermediate Similarity	0.7078	NPC291599
Intermediate Similarity	0.7078	NPC87448
Intermediate Similarity	0.7078	NPC242355
Intermediate Similarity	0.7078	NPC97947
Intermediate Similarity	0.7075	NPC165726
Intermediate Similarity	0.7075	NPC213969
Intermediate Similarity	0.7075	NPC148026
Intermediate Similarity	0.7075	NPC81092
Intermediate Similarity	0.7075	NPC103605
Intermediate Similarity	0.707	NPC473602
Intermediate Similarity	0.707	NPC94602
Intermediate Similarity	0.7063	NPC472548
Intermediate Similarity	0.7063	NPC477905

Drug Structure

NPD7702 OpenBabel08211712032D 38 41 0 0 0 0 0 0 0 0999 V2000 6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -2.5981 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 -6.0622 -1.5000 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 1.5000 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 -4.3301 0.5000 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 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 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 -0.8660 -1.5000 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 -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 3.4641 2.0000 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 -4.3301 -1.5000 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 -1.7321 -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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 2.6340 0.0000 O 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 8.0622 1.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 24 2 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 27 2 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 33 1 0 0 0 0 22 33 1 0 0 0 0 23 33 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 30 1 0 0 0 0 27 32 1 0 0 0 0 28 37 1 0 0 0 0 29 34 2 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 36 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000738
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65820
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.27
ALogP	-0.6255
MLogP	4.43
XLogP	8.69
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	66.84
RO5 Violation	2