NPASS drugs

Drug Information

Drug ID:	NPD7615
Drug Name:
Molecular Formula:	C31H41NO7
Canonical SMILES:	CCCc1c(OCCCOc2ccc(c(c2CC2CC2)OC)C(=NC)O)ccc2c1O[C@H](CCC(=O)O)CC2
Standard InCHI:	InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34)/t22-/m0/s1
Standard InCHIKey:	YWYUQSGYKDEAMJ-QFIPXVFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7615

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	142
0.1-0.2	794
0.2-0.3	1897
0.3-0.4	5197
0.4-0.5	8347
0.5-0.6	3534
0.6-0.7	7081
0.7-0.8	3859
0.8-0.85	39
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	0.8344	NPC310370
Intermediate Similarity	0.8344	NPC183642
Intermediate Similarity	0.8247	NPC295696
Intermediate Similarity	0.8158	NPC71903
Intermediate Similarity	0.8129	NPC71739
Intermediate Similarity	0.8105	NPC170812
Intermediate Similarity	0.8101	NPC103116
Intermediate Similarity	0.8095	NPC93962
Intermediate Similarity	0.8077	NPC235217
Intermediate Similarity	0.8077	NPC473014
Intermediate Similarity	0.8069	NPC102540
Intermediate Similarity	0.8069	NPC188022
Intermediate Similarity	0.8069	NPC17809
Intermediate Similarity	0.8069	NPC103420
Intermediate Similarity	0.8069	NPC285040
Intermediate Similarity	0.8038	NPC145467
Intermediate Similarity	0.8027	NPC53986
Intermediate Similarity	0.8027	NPC274717
Intermediate Similarity	0.8027	NPC38664
Intermediate Similarity	0.8026	NPC309452
Intermediate Similarity	0.8025	NPC285630
Intermediate Similarity	0.8025	NPC127059
Intermediate Similarity	0.8014	NPC276212
Intermediate Similarity	0.8013	NPC125894
Intermediate Similarity	0.8013	NPC108994
Intermediate Similarity	0.8013	NPC106126
Intermediate Similarity	0.8013	NPC223812
Intermediate Similarity	0.8013	NPC278249
Intermediate Similarity	0.8013	NPC107177
Intermediate Similarity	0.8013	NPC81697
Intermediate Similarity	0.8013	NPC77794
Intermediate Similarity	0.8013	NPC185276
Intermediate Similarity	0.8013	NPC85162
Intermediate Similarity	0.8	NPC229916
Intermediate Similarity	0.8	NPC246648
Intermediate Similarity	0.8	NPC106914
Intermediate Similarity	0.8	NPC134195
Intermediate Similarity	0.8	NPC197351
Intermediate Similarity	0.8	NPC86502
Intermediate Similarity	0.7987	NPC19238
Intermediate Similarity	0.7987	NPC228369
Intermediate Similarity	0.7987	NPC104236
Intermediate Similarity	0.7987	NPC476166
Intermediate Similarity	0.7987	NPC118114
Intermediate Similarity	0.7987	NPC207892
Intermediate Similarity	0.7987	NPC129784
Intermediate Similarity	0.7987	NPC196765
Intermediate Similarity	0.7987	NPC271945
Intermediate Similarity	0.7987	NPC12875
Intermediate Similarity	0.7987	NPC155552
Intermediate Similarity	0.7987	NPC17343
Intermediate Similarity	0.7987	NPC206224
Intermediate Similarity	0.7987	NPC129106
Intermediate Similarity	0.7987	NPC236014
Intermediate Similarity	0.7987	NPC181497
Intermediate Similarity	0.7987	NPC268917
Intermediate Similarity	0.7987	NPC300875
Intermediate Similarity	0.7987	NPC164574
Intermediate Similarity	0.7987	NPC150011
Intermediate Similarity	0.7987	NPC280653
Intermediate Similarity	0.7987	NPC164205
Intermediate Similarity	0.7975	NPC142863
Intermediate Similarity	0.7975	NPC308200
Intermediate Similarity	0.7974	NPC144512
Intermediate Similarity	0.7974	NPC278600
Intermediate Similarity	0.7974	NPC137262
Intermediate Similarity	0.7974	NPC47040
Intermediate Similarity	0.7974	NPC35501
Intermediate Similarity	0.7974	NPC37428
Intermediate Similarity	0.7962	NPC131579
Intermediate Similarity	0.7962	NPC124780
Intermediate Similarity	0.7962	NPC236766
Intermediate Similarity	0.7962	NPC197252
Intermediate Similarity	0.7962	NPC87486
Intermediate Similarity	0.7962	NPC473015
Intermediate Similarity	0.7962	NPC131568
Intermediate Similarity	0.7962	NPC473013
Intermediate Similarity	0.7961	NPC223616
Intermediate Similarity	0.7949	NPC1089
Intermediate Similarity	0.7949	NPC306829
Intermediate Similarity	0.7949	NPC161506
Intermediate Similarity	0.7949	NPC76338
Intermediate Similarity	0.7949	NPC313414
Intermediate Similarity	0.7949	NPC324436
Intermediate Similarity	0.7949	NPC148757
Intermediate Similarity	0.7949	NPC125855
Intermediate Similarity	0.7949	NPC32739
Intermediate Similarity	0.7949	NPC265040
Intermediate Similarity	0.7949	NPC107572
Intermediate Similarity	0.7949	NPC76372
Intermediate Similarity	0.7949	NPC223500
Intermediate Similarity	0.7949	NPC220998
Intermediate Similarity	0.7949	NPC328164
Intermediate Similarity	0.7949	NPC66515
Intermediate Similarity	0.7949	NPC324134
Intermediate Similarity	0.7949	NPC78
Intermediate Similarity	0.7949	NPC227579
Intermediate Similarity	0.7949	NPC182852
Intermediate Similarity	0.7949	NPC177354
Intermediate Similarity	0.7949	NPC10937
Intermediate Similarity	0.7949	NPC228504
Intermediate Similarity	0.7949	NPC40833
Intermediate Similarity	0.7949	NPC194432
Intermediate Similarity	0.7949	NPC166934
Intermediate Similarity	0.7949	NPC64915
Intermediate Similarity	0.7949	NPC296917
Intermediate Similarity	0.7949	NPC167624
Intermediate Similarity	0.7949	NPC37496
Intermediate Similarity	0.7949	NPC166482
Intermediate Similarity	0.7937	NPC474735
Intermediate Similarity	0.7933	NPC13005
Intermediate Similarity	0.7933	NPC307289
Intermediate Similarity	0.7931	NPC38761
Intermediate Similarity	0.7931	NPC76465
Intermediate Similarity	0.7925	NPC39195
Intermediate Similarity	0.7919	NPC32463
Intermediate Similarity	0.7919	NPC470225
Intermediate Similarity	0.7919	NPC27187
Intermediate Similarity	0.7914	NPC165483
Intermediate Similarity	0.7911	NPC472629
Intermediate Similarity	0.7908	NPC471068
Intermediate Similarity	0.7908	NPC471069
Intermediate Similarity	0.7898	NPC257097
Intermediate Similarity	0.7898	NPC164980
Intermediate Similarity	0.7898	NPC150408
Intermediate Similarity	0.7898	NPC316816
Intermediate Similarity	0.7898	NPC68104
Intermediate Similarity	0.7898	NPC175504
Intermediate Similarity	0.7898	NPC310130
Intermediate Similarity	0.7898	NPC143896
Intermediate Similarity	0.7898	NPC91560
Intermediate Similarity	0.7898	NPC39329
Intermediate Similarity	0.7898	NPC75049
Intermediate Similarity	0.7898	NPC478086
Intermediate Similarity	0.7898	NPC169591
Intermediate Similarity	0.7898	NPC214166
Intermediate Similarity	0.7898	NPC221432
Intermediate Similarity	0.7898	NPC149026
Intermediate Similarity	0.7891	NPC26879
Intermediate Similarity	0.7891	NPC50315
Intermediate Similarity	0.7891	NPC283049
Intermediate Similarity	0.7891	NPC230479
Intermediate Similarity	0.7888	NPC209142
Intermediate Similarity	0.7888	NPC290671
Intermediate Similarity	0.7888	NPC78835
Intermediate Similarity	0.7888	NPC312549
Intermediate Similarity	0.7888	NPC309512
Intermediate Similarity	0.7888	NPC148945
Intermediate Similarity	0.7888	NPC295650
Intermediate Similarity	0.7888	NPC316960
Intermediate Similarity	0.7888	NPC204561
Intermediate Similarity	0.7888	NPC317715
Intermediate Similarity	0.7885	NPC110038
Intermediate Similarity	0.7885	NPC17170
Intermediate Similarity	0.7885	NPC324386
Intermediate Similarity	0.7885	NPC258630
Intermediate Similarity	0.7885	NPC96408
Intermediate Similarity	0.7885	NPC4743
Intermediate Similarity	0.7885	NPC279650
Intermediate Similarity	0.7885	NPC213322
Intermediate Similarity	0.7885	NPC156190
Intermediate Similarity	0.7885	NPC248372
Intermediate Similarity	0.7885	NPC312391
Intermediate Similarity	0.7885	NPC166689
Intermediate Similarity	0.7881	NPC31849
Intermediate Similarity	0.7875	NPC107197
Intermediate Similarity	0.7875	NPC471114
Intermediate Similarity	0.7871	NPC287286
Intermediate Similarity	0.7871	NPC152771
Intermediate Similarity	0.7871	NPC195357
Intermediate Similarity	0.7867	NPC211413
Intermediate Similarity	0.7867	NPC68205
Intermediate Similarity	0.7867	NPC103799
Intermediate Similarity	0.7867	NPC164804
Intermediate Similarity	0.7867	NPC244888
Intermediate Similarity	0.7867	NPC293203
Intermediate Similarity	0.7867	NPC118683
Intermediate Similarity	0.7862	NPC100099
Intermediate Similarity	0.7862	NPC36016
Intermediate Similarity	0.7862	NPC283234
Intermediate Similarity	0.7857	NPC471072
Intermediate Similarity	0.7857	NPC211110
Intermediate Similarity	0.7857	NPC471070
Intermediate Similarity	0.7857	NPC319870
Intermediate Similarity	0.7857	NPC148738
Intermediate Similarity	0.7857	NPC307883
Intermediate Similarity	0.7857	NPC471071
Intermediate Similarity	0.7857	NPC327612
Intermediate Similarity	0.7857	NPC279573
Intermediate Similarity	0.7857	NPC73078
Intermediate Similarity	0.7849	NPC315913
Intermediate Similarity	0.7848	NPC469935
Intermediate Similarity	0.7848	NPC209040
Intermediate Similarity	0.7848	NPC178627
Intermediate Similarity	0.7848	NPC311144
Intermediate Similarity	0.7848	NPC470890
Intermediate Similarity	0.7848	NPC271288
Intermediate Similarity	0.7843	NPC266245
Intermediate Similarity	0.7843	NPC471630
Intermediate Similarity	0.7843	NPC476455

Drug Structure

NPD7615 OpenBabel08211712022D 41 44 0 0 1 0 0 0 0 0999 V2000 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 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 3.4641 -3.0000 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 8.2942 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -1.5000 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 2.5981 -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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 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 6.0622 -4.5000 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 2.5981 -3.5000 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 6.9282 -2.0000 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 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 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 1.7321 -2.0000 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 3.0000 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 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 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 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 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 10.3923 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 32 1 0 0 0 0 3 36 1 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 21 29 2 0 0 0 0 22 12 1 6 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 39 1 0 0 0 0 30 36 1 0 0 0 0 31 32 2 3 0 0 0 31 35 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004456; DNC004421
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	204058
ChEBI
CAS Number

Drug Properties

Molecular Weight	539.29
ALogP	-1.5115
MLogP	3.99
XLogP	6.373
HDA	4
HBD	2
Rotatable Bonds	20
TPSA	106.81
RO5 Violation	2