NPASS drugs

Drug Information

Drug ID:	NPD5690
Drug Name:	Vamorolone
Molecular Formula:	C23H30O3
Canonical SMILES:	CCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C23H30O3/c1-5-20(25)23(26)14(2)12-19-17-7-6-15-13-16(24)8-10-21(15,3)18(17)9-11-22(19,23)4/h8-10,13-14,17,19,26H,5-7,11-12H2,1-4H3/t14-,17-,19+,21+,22+,23+/m1/s1
Standard InCHIKey:	AJAMXPWEAPICIM-XCAPYKEYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5690

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	118
0.1-0.2	840
0.2-0.3	3760
0.3-0.4	10717
0.4-0.5	6364
0.5-0.6	4917
0.6-0.7	2998
0.7-0.8	1031
0.8-0.85	122
0.85-0.9	21
0.9-0.95	1
0.95-1	1

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	0.9506	NPC144258
High Similarity	0.9259	NPC193347
High Similarity	0.8953	NPC310010
High Similarity	0.8953	NPC326627
High Similarity	0.881	NPC237712
High Similarity	0.878	NPC108955
High Similarity	0.8706	NPC29447
High Similarity	0.8675	NPC55869
High Similarity	0.8652	NPC233118
High Similarity	0.8636	NPC129913
High Similarity	0.8605	NPC327115
High Similarity	0.8588	NPC58841
High Similarity	0.8588	NPC161423
High Similarity	0.8588	NPC227064
High Similarity	0.8588	NPC473246
High Similarity	0.8588	NPC321187
High Similarity	0.8588	NPC329043
High Similarity	0.8554	NPC476809
High Similarity	0.8539	NPC204341
High Similarity	0.8523	NPC262043
High Similarity	0.8523	NPC76879
High Similarity	0.8506	NPC93778
High Similarity	0.8506	NPC136548
Intermediate Similarity	0.8495	NPC144956
Intermediate Similarity	0.8495	NPC474720
Intermediate Similarity	0.8488	NPC33663
Intermediate Similarity	0.8471	NPC477852
Intermediate Similarity	0.8452	NPC38350
Intermediate Similarity	0.8452	NPC225515
Intermediate Similarity	0.8452	NPC201912
Intermediate Similarity	0.8452	NPC150506
Intermediate Similarity	0.8452	NPC477372
Intermediate Similarity	0.8444	NPC250575
Intermediate Similarity	0.8434	NPC215843
Intermediate Similarity	0.8434	NPC472490
Intermediate Similarity	0.8421	NPC111323
Intermediate Similarity	0.8409	NPC320665
Intermediate Similarity	0.8391	NPC475022
Intermediate Similarity	0.8391	NPC222613
Intermediate Similarity	0.8391	NPC118648
Intermediate Similarity	0.8387	NPC147954
Intermediate Similarity	0.8372	NPC85774
Intermediate Similarity	0.8372	NPC214043
Intermediate Similarity	0.8372	NPC472480
Intermediate Similarity	0.8372	NPC82902
Intermediate Similarity	0.8353	NPC103486
Intermediate Similarity	0.8353	NPC260956
Intermediate Similarity	0.8353	NPC320514
Intermediate Similarity	0.8333	NPC472478
Intermediate Similarity	0.8316	NPC87351
Intermediate Similarity	0.8315	NPC477943
Intermediate Similarity	0.8315	NPC305039
Intermediate Similarity	0.8315	NPC2983
Intermediate Similarity	0.8313	NPC275494
Intermediate Similarity	0.8313	NPC189485
Intermediate Similarity	0.8313	NPC471409
Intermediate Similarity	0.8295	NPC136948
Intermediate Similarity	0.8295	NPC58063
Intermediate Similarity	0.8293	NPC92080
Intermediate Similarity	0.8293	NPC1254
Intermediate Similarity	0.828	NPC18509
Intermediate Similarity	0.8276	NPC132228
Intermediate Similarity	0.8276	NPC474218
Intermediate Similarity	0.8276	NPC8518
Intermediate Similarity	0.8276	NPC469948
Intermediate Similarity	0.8276	NPC469993
Intermediate Similarity	0.8276	NPC263997
Intermediate Similarity	0.8261	NPC171395
Intermediate Similarity	0.8256	NPC83569
Intermediate Similarity	0.8256	NPC470015
Intermediate Similarity	0.8256	NPC69279
Intermediate Similarity	0.8256	NPC472492
Intermediate Similarity	0.8256	NPC168188
Intermediate Similarity	0.8256	NPC53733
Intermediate Similarity	0.8242	NPC474807
Intermediate Similarity	0.8235	NPC147066
Intermediate Similarity	0.8235	NPC6434
Intermediate Similarity	0.8229	NPC311612
Intermediate Similarity	0.8222	NPC191684
Intermediate Similarity	0.8222	NPC320026
Intermediate Similarity	0.8214	NPC27817
Intermediate Similarity	0.8214	NPC477371
Intermediate Similarity	0.8202	NPC471722
Intermediate Similarity	0.8182	NPC472479
Intermediate Similarity	0.8182	NPC474732
Intermediate Similarity	0.8182	NPC472488
Intermediate Similarity	0.8182	NPC72133
Intermediate Similarity	0.8182	NPC51014
Intermediate Similarity	0.8182	NPC31564
Intermediate Similarity	0.8182	NPC474733
Intermediate Similarity	0.8182	NPC469994
Intermediate Similarity	0.8182	NPC145879
Intermediate Similarity	0.8182	NPC20688
Intermediate Similarity	0.8182	NPC474778
Intermediate Similarity	0.8171	NPC251435
Intermediate Similarity	0.8148	NPC470045
Intermediate Similarity	0.8148	NPC470044
Intermediate Similarity	0.8132	NPC475806
Intermediate Similarity	0.8132	NPC168027
Intermediate Similarity	0.8132	NPC185936
Intermediate Similarity	0.8132	NPC272746
Intermediate Similarity	0.8132	NPC19114
Intermediate Similarity	0.8118	NPC469637
Intermediate Similarity	0.8111	NPC86319
Intermediate Similarity	0.8111	NPC275740
Intermediate Similarity	0.8111	NPC474245
Intermediate Similarity	0.8095	NPC30321
Intermediate Similarity	0.8095	NPC469996
Intermediate Similarity	0.8095	NPC74410
Intermediate Similarity	0.8095	NPC476808
Intermediate Similarity	0.809	NPC317590
Intermediate Similarity	0.809	NPC472481
Intermediate Similarity	0.809	NPC472482
Intermediate Similarity	0.809	NPC472484
Intermediate Similarity	0.809	NPC475740
Intermediate Similarity	0.8068	NPC474537
Intermediate Similarity	0.8068	NPC6185
Intermediate Similarity	0.8068	NPC311702
Intermediate Similarity	0.8068	NPC94531
Intermediate Similarity	0.8068	NPC474083
Intermediate Similarity	0.8068	NPC241512
Intermediate Similarity	0.8068	NPC123319
Intermediate Similarity	0.8065	NPC259286
Intermediate Similarity	0.8065	NPC472932
Intermediate Similarity	0.8065	NPC472824
Intermediate Similarity	0.8046	NPC477373
Intermediate Similarity	0.8046	NPC105803
Intermediate Similarity	0.8043	NPC134826
Intermediate Similarity	0.8043	NPC474736
Intermediate Similarity	0.8025	NPC54123
Intermediate Similarity	0.8023	NPC474085
Intermediate Similarity	0.8023	NPC473217
Intermediate Similarity	0.8023	NPC278459
Intermediate Similarity	0.8023	NPC116797
Intermediate Similarity	0.8022	NPC171441
Intermediate Similarity	0.8022	NPC69622
Intermediate Similarity	0.8	NPC328313
Intermediate Similarity	0.8	NPC166745
Intermediate Similarity	0.8	NPC143767
Intermediate Similarity	0.8	NPC471724
Intermediate Similarity	0.8	NPC235464
Intermediate Similarity	0.8	NPC472483
Intermediate Similarity	0.8	NPC328539
Intermediate Similarity	0.8	NPC197386
Intermediate Similarity	0.8	NPC131470
Intermediate Similarity	0.798	NPC44063
Intermediate Similarity	0.798	NPC43285
Intermediate Similarity	0.798	NPC185
Intermediate Similarity	0.798	NPC58370
Intermediate Similarity	0.7979	NPC249954
Intermediate Similarity	0.7979	NPC49371
Intermediate Similarity	0.7978	NPC472494
Intermediate Similarity	0.7978	NPC89077
Intermediate Similarity	0.7978	NPC94666
Intermediate Similarity	0.7978	NPC472491
Intermediate Similarity	0.7976	NPC266193
Intermediate Similarity	0.7976	NPC165711
Intermediate Similarity	0.7976	NPC257666
Intermediate Similarity	0.7959	NPC235889
Intermediate Similarity	0.7957	NPC111015
Intermediate Similarity	0.7957	NPC196485
Intermediate Similarity	0.7957	NPC8993
Intermediate Similarity	0.7957	NPC245972
Intermediate Similarity	0.7955	NPC164577
Intermediate Similarity	0.7955	NPC472265
Intermediate Similarity	0.7955	NPC33913
Intermediate Similarity	0.7955	NPC59453
Intermediate Similarity	0.7955	NPC221758
Intermediate Similarity	0.7938	NPC473424
Intermediate Similarity	0.7931	NPC133391
Intermediate Similarity	0.7931	NPC3511
Intermediate Similarity	0.7931	NPC238991
Intermediate Similarity	0.7931	NPC142253
Intermediate Similarity	0.7931	NPC302661
Intermediate Similarity	0.7931	NPC151519
Intermediate Similarity	0.7931	NPC100297
Intermediate Similarity	0.7927	NPC303613
Intermediate Similarity	0.7927	NPC251705
Intermediate Similarity	0.7927	NPC474228
Intermediate Similarity	0.7912	NPC186688
Intermediate Similarity	0.7912	NPC119416
Intermediate Similarity	0.7912	NPC26959
Intermediate Similarity	0.7912	NPC472475
Intermediate Similarity	0.7912	NPC31985
Intermediate Similarity	0.7912	NPC472477
Intermediate Similarity	0.7912	NPC1015
Intermediate Similarity	0.7912	NPC309603
Intermediate Similarity	0.7912	NPC473999
Intermediate Similarity	0.7912	NPC54689
Intermediate Similarity	0.7912	NPC472489
Intermediate Similarity	0.7912	NPC268406
Intermediate Similarity	0.7907	NPC2482
Intermediate Similarity	0.7907	NPC26139
Intermediate Similarity	0.7901	NPC2634
Intermediate Similarity	0.7901	NPC265782
Intermediate Similarity	0.7901	NPC307176
Intermediate Similarity	0.7901	NPC251929
Intermediate Similarity	0.7889	NPC90652
Intermediate Similarity	0.7889	NPC472493
Intermediate Similarity	0.7889	NPC99909

Drug Structure

NPD5690 OpenBabel08211708292D 27 30 0 0 1 0 0 0 0 0999 V2000 1.6447 0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 -3.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 -2.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 -3.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -0.4862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3679 -2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -1.9428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5257 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 -1.4571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -1.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8419 -0.4857 0.0000 C 0 0 2 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 5.9228 -3.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 1.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 0.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 0.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 14 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 23 1 1 0 0 0 15 21 1 0 0 0 0 16 24 2 0 0 0 0 17 7 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 6 0 0 0 20 25 2 0 0 0 0 21 3 1 6 0 0 0 22 23 1 1 0 0 0 23 20 1 6 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	354.22
ALogP	0.9229
MLogP	3.66
XLogP	3.348
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	54.37
RO5 Violation	0