NPASS drugs

Drug Information

Drug ID:	NPD7294
Drug Name:	Mofarotene
Molecular Formula:	C29H39NO2
Canonical SMILES:	C/C(=Cc1ccc(cc1)OCCN1CCOCC1)/c1ccc2c(c1)C(C)(C)CCC2(C)C
Standard InCHI:	InChI=1S/C29H39NO2/c1-22(24-8-11-26-27(21-24)29(4,5)13-12-28(26,2)3)20-23-6-9-25(10-7-23)32-19-16-30-14-17-31-18-15-30/h6-11,20-21H,12-19H2,1-5H3/b22-20+
Standard InCHIKey:	OUQPTBCOEKUHBH-LSDHQDQOSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7294

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	151
0.1-0.2	1182
0.2-0.3	3020
0.3-0.4	9133
0.4-0.5	4023
0.5-0.6	9093
0.6-0.7	4074
0.7-0.8	212
0.8-0.85	2
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	0.8385	NPC255253
Intermediate Similarity	0.8102	NPC325568
Intermediate Similarity	0.777	NPC474200
Intermediate Similarity	0.7708	NPC470925
Intermediate Similarity	0.7687	NPC475839
Intermediate Similarity	0.7635	NPC90844
Intermediate Similarity	0.7635	NPC95075
Intermediate Similarity	0.7635	NPC144863
Intermediate Similarity	0.7635	NPC253883
Intermediate Similarity	0.7634	NPC312105
Intermediate Similarity	0.7609	NPC186889
Intermediate Similarity	0.7578	NPC95977
Intermediate Similarity	0.7576	NPC25648
Intermediate Similarity	0.7571	NPC249425
Intermediate Similarity	0.7537	NPC103916
Intermediate Similarity	0.7537	NPC263835
Intermediate Similarity	0.7533	NPC219162
Intermediate Similarity	0.7533	NPC92541
Intermediate Similarity	0.75	NPC33900
Intermediate Similarity	0.75	NPC152946
Intermediate Similarity	0.7481	NPC212559
Intermediate Similarity	0.748	NPC471576
Intermediate Similarity	0.7463	NPC256369
Intermediate Similarity	0.7447	NPC473048
Intermediate Similarity	0.7429	NPC223912
Intermediate Similarity	0.7407	NPC321133
Intermediate Similarity	0.7403	NPC123323
Intermediate Similarity	0.7402	NPC326801
Intermediate Similarity	0.7398	NPC313918
Intermediate Similarity	0.7394	NPC153019
Intermediate Similarity	0.7386	NPC26601
Intermediate Similarity	0.7355	NPC323443
Intermediate Similarity	0.7355	NPC180756
Intermediate Similarity	0.7351	NPC130941
Intermediate Similarity	0.7343	NPC27578
Intermediate Similarity	0.7343	NPC289624
Intermediate Similarity	0.7342	NPC233650
Intermediate Similarity	0.7338	NPC4286
Intermediate Similarity	0.7338	NPC76119
Intermediate Similarity	0.7324	NPC196193
Intermediate Similarity	0.732	NPC81733
Intermediate Similarity	0.732	NPC326316
Intermediate Similarity	0.7319	NPC328267
Intermediate Similarity	0.7315	NPC247298
Intermediate Similarity	0.7305	NPC283079
Intermediate Similarity	0.7305	NPC47288
Intermediate Similarity	0.7296	NPC134858
Intermediate Similarity	0.7296	NPC169743
Intermediate Similarity	0.7293	NPC283169
Intermediate Similarity	0.7292	NPC211352
Intermediate Similarity	0.729	NPC76079
Intermediate Similarity	0.7286	NPC128321
Intermediate Similarity	0.728	NPC316797
Intermediate Similarity	0.7279	NPC314682
Intermediate Similarity	0.7279	NPC83289
Intermediate Similarity	0.7279	NPC189724
Intermediate Similarity	0.7279	NPC212850
Intermediate Similarity	0.7267	NPC145304
Intermediate Similarity	0.7266	NPC75432
Intermediate Similarity	0.7266	NPC61685
Intermediate Similarity	0.7266	NPC248557
Intermediate Similarity	0.726	NPC318591
Intermediate Similarity	0.726	NPC231163
Intermediate Similarity	0.7254	NPC259665
Intermediate Similarity	0.7254	NPC89769
Intermediate Similarity	0.7254	NPC126859
Intermediate Similarity	0.7252	NPC470723
Intermediate Similarity	0.7248	NPC186033
Intermediate Similarity	0.7244	NPC247639
Intermediate Similarity	0.7244	NPC25084
Intermediate Similarity	0.723	NPC221134
Intermediate Similarity	0.723	NPC188163
Intermediate Similarity	0.723	NPC328750
Intermediate Similarity	0.723	NPC213206
Intermediate Similarity	0.723	NPC474915
Intermediate Similarity	0.7226	NPC129176
Intermediate Similarity	0.7222	NPC300166
Intermediate Similarity	0.7219	NPC245974
Intermediate Similarity	0.7214	NPC320242
Intermediate Similarity	0.7206	NPC172253
Intermediate Similarity	0.7206	NPC163036
Intermediate Similarity	0.7206	NPC59561
Intermediate Similarity	0.7205	NPC210140
Intermediate Similarity	0.7205	NPC150879
Intermediate Similarity	0.7194	NPC211218
Intermediate Similarity	0.7192	NPC167944
Intermediate Similarity	0.7192	NPC42793
Intermediate Similarity	0.7192	NPC231884
Intermediate Similarity	0.7188	NPC470393
Intermediate Similarity	0.7179	NPC244112
Intermediate Similarity	0.7165	NPC192596
Intermediate Similarity	0.7164	NPC303370
Intermediate Similarity	0.7162	NPC24635
Intermediate Similarity	0.7154	NPC471581
Intermediate Similarity	0.7154	NPC201959
Intermediate Similarity	0.7153	NPC471953
Intermediate Similarity	0.7153	NPC274732
Intermediate Similarity	0.7153	NPC260832
Intermediate Similarity	0.7153	NPC135467
Intermediate Similarity	0.7152	NPC473845
Intermediate Similarity	0.7152	NPC477080
Intermediate Similarity	0.7152	NPC221864
Intermediate Similarity	0.7143	NPC86502
Intermediate Similarity	0.7143	NPC35344
Intermediate Similarity	0.7143	NPC197351
Intermediate Similarity	0.7143	NPC26524
Intermediate Similarity	0.7143	NPC246648
Intermediate Similarity	0.7143	NPC134195
Intermediate Similarity	0.7143	NPC106914
Intermediate Similarity	0.7143	NPC141003
Intermediate Similarity	0.7133	NPC136860
Intermediate Similarity	0.7133	NPC128019
Intermediate Similarity	0.7133	NPC93962
Intermediate Similarity	0.7133	NPC476567
Intermediate Similarity	0.7132	NPC113457
Intermediate Similarity	0.7123	NPC473107
Intermediate Similarity	0.7122	NPC150026
Intermediate Similarity	0.7121	NPC166837
Intermediate Similarity	0.7113	NPC428300
Intermediate Similarity	0.7113	NPC149796
Intermediate Similarity	0.7113	NPC100129
Intermediate Similarity	0.7109	NPC108875
Intermediate Similarity	0.7109	NPC241224
Intermediate Similarity	0.7109	NPC38079
Intermediate Similarity	0.7107	NPC230956
Intermediate Similarity	0.7107	NPC235143
Intermediate Similarity	0.7107	NPC205255
Intermediate Similarity	0.7107	NPC119649
Intermediate Similarity	0.7107	NPC271388
Intermediate Similarity	0.7103	NPC85595
Intermediate Similarity	0.7103	NPC189482
Intermediate Similarity	0.7101	NPC45663
Intermediate Similarity	0.7099	NPC474272
Intermediate Similarity	0.7092	NPC17809
Intermediate Similarity	0.7092	NPC103420
Intermediate Similarity	0.7092	NPC102540
Intermediate Similarity	0.7092	NPC285040
Intermediate Similarity	0.7092	NPC188022
Intermediate Similarity	0.7089	NPC476572
Intermediate Similarity	0.7089	NPC79328
Intermediate Similarity	0.7087	NPC51633
Intermediate Similarity	0.708	NPC43275
Intermediate Similarity	0.7078	NPC211296
Intermediate Similarity	0.7078	NPC212142
Intermediate Similarity	0.7071	NPC217277
Intermediate Similarity	0.7071	NPC307020
Intermediate Similarity	0.707	NPC99659
Intermediate Similarity	0.707	NPC325871
Intermediate Similarity	0.7063	NPC38664
Intermediate Similarity	0.7063	NPC79402
Intermediate Similarity	0.7063	NPC60186
Intermediate Similarity	0.7063	NPC80759
Intermediate Similarity	0.7063	NPC201069
Intermediate Similarity	0.7063	NPC124802
Intermediate Similarity	0.7063	NPC53986
Intermediate Similarity	0.7059	NPC476144
Intermediate Similarity	0.7059	NPC16107
Intermediate Similarity	0.7059	NPC51957
Intermediate Similarity	0.7059	NPC210437
Intermediate Similarity	0.7059	NPC106295
Intermediate Similarity	0.7059	NPC471608
Intermediate Similarity	0.7055	NPC469610
Intermediate Similarity	0.7054	NPC473855
Intermediate Similarity	0.7054	NPC473393
Intermediate Similarity	0.705	NPC48623
Intermediate Similarity	0.705	NPC168707
Intermediate Similarity	0.7044	NPC7393
Intermediate Similarity	0.7042	NPC276212
Intermediate Similarity	0.7042	NPC218323
Intermediate Similarity	0.7039	NPC185838
Intermediate Similarity	0.7037	NPC124657
Intermediate Similarity	0.7034	NPC118683
Intermediate Similarity	0.7034	NPC68205
Intermediate Similarity	0.7034	NPC160623
Intermediate Similarity	0.7034	NPC211413
Intermediate Similarity	0.7034	NPC293203
Intermediate Similarity	0.7034	NPC244888
Intermediate Similarity	0.7034	NPC8899
Intermediate Similarity	0.7034	NPC164804
Intermediate Similarity	0.7034	NPC118419
Intermediate Similarity	0.7027	NPC471522
Intermediate Similarity	0.7025	NPC170503
Intermediate Similarity	0.7025	NPC203784
Intermediate Similarity	0.7025	NPC126519
Intermediate Similarity	0.7025	NPC186063
Intermediate Similarity	0.7021	NPC256015
Intermediate Similarity	0.7021	NPC95733
Intermediate Similarity	0.7021	NPC62101
Intermediate Similarity	0.7021	NPC294156
Intermediate Similarity	0.7019	NPC475393
Intermediate Similarity	0.7014	NPC96719
Intermediate Similarity	0.7014	NPC16577
Intermediate Similarity	0.7014	NPC160193
Intermediate Similarity	0.7014	NPC222108
Intermediate Similarity	0.7013	NPC7467
Intermediate Similarity	0.7007	NPC184269
Intermediate Similarity	0.7007	NPC141023
Intermediate Similarity	0.7	NPC472794
Intermediate Similarity	0.7	NPC166014
Intermediate Similarity	0.7	NPC30462

Drug Structure

NPD7294 OpenBabel08211711362D 32 35 0 0 0 0 0 0 0 0999 V2000 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 -2.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -1.7321 -3.0000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 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 -0.0000 -1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 23 2 0 0 0 0 7 10 2 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 24 1 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 25 32 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008453
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	433.30
ALogP	2.642
MLogP	4.32
XLogP	10.334
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	21.7
RO5 Violation	1