NPASS drugs

Drug Information

Drug ID:	NPD7479
Drug Name:	RAD-1901
Molecular Formula:	C30H38N2O2
Canonical SMILES:	CCNCCc1ccc(cc1)CN(c1cc(OC)ccc1[C@@H]1CCc2c(C1)ccc(c2)O)CC
Standard InCHI:	InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1
Standard InCHIKey:	SIFNOOUKXBRGGB-AREMUKBSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7479

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	266
0.1-0.2	1343
0.2-0.3	5560
0.3-0.4	6955
0.4-0.5	6812
0.5-0.6	8205
0.6-0.7	1427
0.7-0.8	316
0.8-0.85	6
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	0.8202	NPC33902
Intermediate Similarity	0.8202	NPC276674
Intermediate Similarity	0.8111	NPC477186
Intermediate Similarity	0.8107	NPC79328
Intermediate Similarity	0.8011	NPC320088
Intermediate Similarity	0.8011	NPC285941
Intermediate Similarity	0.7941	NPC29647
Intermediate Similarity	0.7874	NPC209377
Intermediate Similarity	0.7869	NPC474904
Intermediate Similarity	0.7869	NPC474059
Intermediate Similarity	0.7829	NPC193853
Intermediate Similarity	0.7829	NPC56887
Intermediate Similarity	0.7829	NPC195392
Intermediate Similarity	0.7829	NPC223077
Intermediate Similarity	0.7778	NPC190461
Intermediate Similarity	0.7722	NPC287588
Intermediate Similarity	0.7692	NPC207824
Intermediate Similarity	0.7692	NPC60538
Intermediate Similarity	0.7692	NPC230276
Intermediate Similarity	0.7692	NPC179704
Intermediate Similarity	0.7672	NPC17677
Intermediate Similarity	0.765	NPC249405
Intermediate Similarity	0.7647	NPC78284
Intermediate Similarity	0.7644	NPC221864
Intermediate Similarity	0.764	NPC477185
Intermediate Similarity	0.7637	NPC40496
Intermediate Similarity	0.7637	NPC119068
Intermediate Similarity	0.7632	NPC212163
Intermediate Similarity	0.7627	NPC476573
Intermediate Similarity	0.7627	NPC35627
Intermediate Similarity	0.7627	NPC81247
Intermediate Similarity	0.7611	NPC477187
Intermediate Similarity	0.7602	NPC76213
Intermediate Similarity	0.7602	NPC277669
Intermediate Similarity	0.76	NPC235143
Intermediate Similarity	0.76	NPC271388
Intermediate Similarity	0.76	NPC230956
Intermediate Similarity	0.76	NPC205255
Intermediate Similarity	0.76	NPC119649
Intermediate Similarity	0.7596	NPC257269
Intermediate Similarity	0.7592	NPC25897
Intermediate Similarity	0.7571	NPC284183
Intermediate Similarity	0.7571	NPC4138
Intermediate Similarity	0.7571	NPC121275
Intermediate Similarity	0.7566	NPC162653
Intermediate Similarity	0.7557	NPC24954
Intermediate Similarity	0.7557	NPC79402
Intermediate Similarity	0.7557	NPC80759
Intermediate Similarity	0.7556	NPC475215
Intermediate Similarity	0.7556	NPC108434
Intermediate Similarity	0.7552	NPC471489
Intermediate Similarity	0.7552	NPC295676
Intermediate Similarity	0.7543	NPC7393
Intermediate Similarity	0.753	NPC470925
Intermediate Similarity	0.7527	NPC70092
Intermediate Similarity	0.7514	NPC2295
Intermediate Similarity	0.7514	NPC477564
Intermediate Similarity	0.75	NPC280964
Intermediate Similarity	0.75	NPC114335
Intermediate Similarity	0.75	NPC141915
Intermediate Similarity	0.7487	NPC312531
Intermediate Similarity	0.7457	NPC26601
Intermediate Similarity	0.7456	NPC185838
Intermediate Similarity	0.7436	NPC156728
Intermediate Similarity	0.7436	NPC244606
Intermediate Similarity	0.7429	NPC203784
Intermediate Similarity	0.7429	NPC170503
Intermediate Similarity	0.7429	NPC126519
Intermediate Similarity	0.7418	NPC192135
Intermediate Similarity	0.7418	NPC477020
Intermediate Similarity	0.7418	NPC66341
Intermediate Similarity	0.7416	NPC475393
Intermediate Similarity	0.7407	NPC79213
Intermediate Similarity	0.7403	NPC69712
Intermediate Similarity	0.7403	NPC477562
Intermediate Similarity	0.7403	NPC109925
Intermediate Similarity	0.7403	NPC26240
Intermediate Similarity	0.7401	NPC27410
Intermediate Similarity	0.7401	NPC166014
Intermediate Similarity	0.7371	NPC123323
Intermediate Similarity	0.7371	NPC80129
Intermediate Similarity	0.7371	NPC187022
Intermediate Similarity	0.7371	NPC469428
Intermediate Similarity	0.7368	NPC476151
Intermediate Similarity	0.7368	NPC321505
Intermediate Similarity	0.7368	NPC476565
Intermediate Similarity	0.7368	NPC191376
Intermediate Similarity	0.7368	NPC302001
Intermediate Similarity	0.7368	NPC179825
Intermediate Similarity	0.736	NPC60186
Intermediate Similarity	0.736	NPC193777
Intermediate Similarity	0.7354	NPC22476
Intermediate Similarity	0.7354	NPC203628
Intermediate Similarity	0.7344	NPC70956
Intermediate Similarity	0.7344	NPC243834
Intermediate Similarity	0.7333	NPC268503
Intermediate Similarity	0.7333	NPC42549
Intermediate Similarity	0.7333	NPC250846
Intermediate Similarity	0.7333	NPC317272
Intermediate Similarity	0.7333	NPC256012
Intermediate Similarity	0.7333	NPC240841
Intermediate Similarity	0.733	NPC186063
Intermediate Similarity	0.7326	NPC24233
Intermediate Similarity	0.7326	NPC428
Intermediate Similarity	0.7326	NPC135538
Intermediate Similarity	0.7326	NPC147390
Intermediate Similarity	0.7326	NPC476571
Intermediate Similarity	0.7326	NPC246587
Intermediate Similarity	0.732	NPC127178
Intermediate Similarity	0.7318	NPC1229
Intermediate Similarity	0.7316	NPC223236
Intermediate Similarity	0.7316	NPC259350
Intermediate Similarity	0.7308	NPC152212
Intermediate Similarity	0.7308	NPC473185
Intermediate Similarity	0.7293	NPC471604
Intermediate Similarity	0.7283	NPC92541
Intermediate Similarity	0.7283	NPC477565
Intermediate Similarity	0.7283	NPC103379
Intermediate Similarity	0.7283	NPC219162
Intermediate Similarity	0.7282	NPC280272
Intermediate Similarity	0.7278	NPC134858
Intermediate Similarity	0.7273	NPC2413
Intermediate Similarity	0.7273	NPC5238
Intermediate Similarity	0.7273	NPC249797
Intermediate Similarity	0.7273	NPC110416
Intermediate Similarity	0.7273	NPC189266
Intermediate Similarity	0.7273	NPC54379
Intermediate Similarity	0.7273	NPC184026
Intermediate Similarity	0.7273	NPC172765
Intermediate Similarity	0.7273	NPC127674
Intermediate Similarity	0.7273	NPC295691
Intermediate Similarity	0.7273	NPC204828
Intermediate Similarity	0.7273	NPC469817
Intermediate Similarity	0.7273	NPC278799
Intermediate Similarity	0.7273	NPC207757
Intermediate Similarity	0.7273	NPC276588
Intermediate Similarity	0.7273	NPC39701
Intermediate Similarity	0.7273	NPC193949
Intermediate Similarity	0.7268	NPC473432
Intermediate Similarity	0.7264	NPC119722
Intermediate Similarity	0.7263	NPC175890
Intermediate Similarity	0.7263	NPC48490
Intermediate Similarity	0.7263	NPC82457
Intermediate Similarity	0.7263	NPC11296
Intermediate Similarity	0.7263	NPC274661
Intermediate Similarity	0.7258	NPC474507
Intermediate Similarity	0.7254	NPC161804
Intermediate Similarity	0.7243	NPC173416
Intermediate Similarity	0.7243	NPC476577
Intermediate Similarity	0.7243	NPC148709
Intermediate Similarity	0.7241	NPC97221
Intermediate Similarity	0.7241	NPC151895
Intermediate Similarity	0.7241	NPC220858
Intermediate Similarity	0.7241	NPC192768
Intermediate Similarity	0.7241	NPC88249
Intermediate Similarity	0.724	NPC230313
Intermediate Similarity	0.724	NPC256124
Intermediate Similarity	0.7236	NPC470931
Intermediate Similarity	0.7236	NPC475910
Intermediate Similarity	0.7231	NPC329747
Intermediate Similarity	0.7225	NPC191132
Intermediate Similarity	0.7225	NPC60295
Intermediate Similarity	0.7222	NPC233650
Intermediate Similarity	0.7222	NPC324144
Intermediate Similarity	0.722	NPC473179
Intermediate Similarity	0.7216	NPC100863
Intermediate Similarity	0.7216	NPC193906
Intermediate Similarity	0.7216	NPC23080
Intermediate Similarity	0.7202	NPC303214
Intermediate Similarity	0.72	NPC326316
Intermediate Similarity	0.72	NPC81733
Intermediate Similarity	0.7198	NPC210140
Intermediate Similarity	0.7198	NPC158376
Intermediate Similarity	0.7198	NPC12053
Intermediate Similarity	0.7198	NPC117188
Intermediate Similarity	0.7198	NPC205421
Intermediate Similarity	0.7198	NPC145832
Intermediate Similarity	0.7198	NPC298979
Intermediate Similarity	0.7198	NPC306555
Intermediate Similarity	0.7198	NPC474931
Intermediate Similarity	0.7198	NPC81218
Intermediate Similarity	0.7193	NPC294249
Intermediate Similarity	0.7189	NPC477558
Intermediate Similarity	0.7182	NPC78222
Intermediate Similarity	0.7182	NPC253043
Intermediate Similarity	0.7182	NPC212794
Intermediate Similarity	0.7182	NPC306843
Intermediate Similarity	0.7182	NPC136508
Intermediate Similarity	0.7182	NPC96603
Intermediate Similarity	0.7182	NPC477563
Intermediate Similarity	0.7182	NPC196447
Intermediate Similarity	0.7182	NPC13504
Intermediate Similarity	0.7181	NPC275132
Intermediate Similarity	0.7178	NPC48353
Intermediate Similarity	0.7177	NPC202503
Intermediate Similarity	0.7172	NPC87714
Intermediate Similarity	0.7168	NPC253883
Intermediate Similarity	0.7168	NPC95075
Intermediate Similarity	0.7168	NPC90844
Intermediate Similarity	0.7168	NPC144863

Drug Structure

NPD7479 OpenBabel08211712022D 36 39 0 0 1 0 0 0 0 0999 V2000 -6.9282 -1.0000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 -4.3301 0.5000 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 -2.5981 1.5000 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 0.0000 2.0000 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 2.5981 4.5000 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 1.7321 -0.0000 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 -6.0622 1.5000 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 0.8660 4.5000 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 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 -2.5981 0.5000 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 0.8660 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 2 0 0 0 0 0 0 0 0 0 1.7321 5.0000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 O 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 -5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 34 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 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 24 2 0 0 0 0 13 27 2 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 31 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 19 25 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 24 25 1 0 0 0 0 26 29 1 6 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 30 32 1 0 0 0 0 31 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015580
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	458.29
ALogP	0.398
MLogP	4.32
XLogP	7.785
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	44.73
RO5 Violation	1