NPASS drugs

Drug Information

Drug ID:	NPD7425
Drug Name:
Molecular Formula:	C30H31N3O
Canonical SMILES:	NC(=N)NCCc1ccc(cc1)OCCC(c1ccccc1)(c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C30H31N3O/c31-29(32)33-22-20-24-16-18-28(19-17-24)34-23-21-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19H,20-23H2,(H4,31,32,33)
Standard InCHIKey:	AJKCPFPHDCULCG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7425

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	209
0.1-0.2	1286
0.2-0.3	5402
0.3-0.4	7543
0.4-0.5	5742
0.5-0.6	9357
0.6-0.7	1312
0.7-0.8	38
0.8-0.85	1
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	0.8015	NPC328267
Intermediate Similarity	0.7778	NPC237227
Intermediate Similarity	0.7727	NPC26524
Intermediate Similarity	0.7532	NPC22014
Intermediate Similarity	0.75	NPC255253
Intermediate Similarity	0.7464	NPC263835
Intermediate Similarity	0.74	NPC323204
Intermediate Similarity	0.7385	NPC42383
Intermediate Similarity	0.7348	NPC97811
Intermediate Similarity	0.7338	NPC321133
Intermediate Similarity	0.7308	NPC13397
Intermediate Similarity	0.7284	NPC475393
Intermediate Similarity	0.7279	NPC325568
Intermediate Similarity	0.7241	NPC471306
Intermediate Similarity	0.7241	NPC471321
Intermediate Similarity	0.72	NPC214988
Intermediate Similarity	0.7183	NPC298486
Intermediate Similarity	0.7163	NPC318357
Intermediate Similarity	0.7162	NPC267237
Intermediate Similarity	0.7153	NPC320242
Intermediate Similarity	0.7143	NPC43275
Intermediate Similarity	0.7143	NPC186469
Intermediate Similarity	0.7143	NPC247298
Intermediate Similarity	0.7133	NPC217277
Intermediate Similarity	0.7105	NPC168861
Intermediate Similarity	0.7095	NPC307123
Intermediate Similarity	0.7095	NPC247018
Intermediate Similarity	0.7095	NPC97870
Intermediate Similarity	0.7068	NPC326801
Intermediate Similarity	0.7063	NPC292003
Intermediate Similarity	0.7051	NPC245974
Intermediate Similarity	0.7024	NPC108434
Intermediate Similarity	0.7024	NPC475215
Intermediate Similarity	0.7021	NPC256369
Intermediate Similarity	0.702	NPC231884
Intermediate Similarity	0.702	NPC42793
Intermediate Similarity	0.702	NPC167944
Intermediate Similarity	0.7014	NPC211218
Intermediate Similarity	0.7	NPC471576
Remote Similarity	0.6993	NPC212850
Remote Similarity	0.6993	NPC189724
Remote Similarity	0.6993	NPC83289
Remote Similarity	0.6981	NPC47672
Remote Similarity	0.6975	NPC247639
Remote Similarity	0.6975	NPC25084
Remote Similarity	0.6974	NPC231163
Remote Similarity	0.6974	NPC318591
Remote Similarity	0.6968	NPC78530
Remote Similarity	0.6966	NPC95733
Remote Similarity	0.6966	NPC62101
Remote Similarity	0.6962	NPC76412
Remote Similarity	0.6957	NPC156311
Remote Similarity	0.6957	NPC233926
Remote Similarity	0.6934	NPC21890
Remote Similarity	0.6918	NPC29477
Remote Similarity	0.6918	NPC136112
Remote Similarity	0.6918	NPC141739
Remote Similarity	0.6894	NPC206372
Remote Similarity	0.6894	NPC203424
Remote Similarity	0.6894	NPC114124
Remote Similarity	0.6892	NPC283079
Remote Similarity	0.6879	NPC120075
Remote Similarity	0.6867	NPC118419
Remote Similarity	0.6867	NPC149379
Remote Similarity	0.6849	NPC272463
Remote Similarity	0.6839	NPC470925
Remote Similarity	0.6829	NPC79328
Remote Similarity	0.6828	NPC471314
Remote Similarity	0.6828	NPC471315
Remote Similarity	0.6821	NPC475479
Remote Similarity	0.6821	NPC243454
Remote Similarity	0.6813	NPC60538
Remote Similarity	0.6813	NPC207824
Remote Similarity	0.6807	NPC247251
Remote Similarity	0.6803	NPC28476
Remote Similarity	0.6803	NPC133407
Remote Similarity	0.6795	NPC222039
Remote Similarity	0.6795	NPC100478
Remote Similarity	0.6788	NPC7393
Remote Similarity	0.6782	NPC239584
Remote Similarity	0.6768	NPC203784
Remote Similarity	0.6768	NPC126519
Remote Similarity	0.6768	NPC170503
Remote Similarity	0.6767	NPC300166
Remote Similarity	0.6757	NPC304630
Remote Similarity	0.6757	NPC218323
Remote Similarity	0.6757	NPC17837
Remote Similarity	0.6757	NPC301713
Remote Similarity	0.675	NPC471032
Remote Similarity	0.675	NPC470935
Remote Similarity	0.6741	NPC470393
Remote Similarity	0.6738	NPC303370
Remote Similarity	0.6733	NPC262641
Remote Similarity	0.6732	NPC11147
Remote Similarity	0.6731	NPC204546
Remote Similarity	0.6728	NPC277669
Remote Similarity	0.6728	NPC76213
Remote Similarity	0.6711	NPC172403
Remote Similarity	0.6711	NPC160692
Remote Similarity	0.6707	NPC187022
Remote Similarity	0.6707	NPC80129
Remote Similarity	0.6692	NPC471581
Remote Similarity	0.6691	NPC113457
Remote Similarity	0.6691	NPC166837
Remote Similarity	0.669	NPC273830
Remote Similarity	0.669	NPC33900
Remote Similarity	0.6689	NPC110131
Remote Similarity	0.6687	NPC95075
Remote Similarity	0.6687	NPC144863
Remote Similarity	0.6687	NPC253883
Remote Similarity	0.6687	NPC90844
Remote Similarity	0.6686	NPC240841
Remote Similarity	0.6686	NPC268503
Remote Similarity	0.6686	NPC250846
Remote Similarity	0.6686	NPC317272
Remote Similarity	0.6686	NPC90984
Remote Similarity	0.6686	NPC256012
Remote Similarity	0.6686	NPC195392
Remote Similarity	0.6686	NPC42549
Remote Similarity	0.6667	NPC180756
Remote Similarity	0.6667	NPC29647
Remote Similarity	0.6667	NPC293871
Remote Similarity	0.6667	NPC314682
Remote Similarity	0.6667	NPC124433
Remote Similarity	0.6667	NPC474272
Remote Similarity	0.6667	NPC38079
Remote Similarity	0.6667	NPC145304
Remote Similarity	0.6667	NPC172253
Remote Similarity	0.6667	NPC59561
Remote Similarity	0.6667	NPC108875
Remote Similarity	0.6667	NPC323443
Remote Similarity	0.6646	NPC135349
Remote Similarity	0.6646	NPC2295
Remote Similarity	0.6646	NPC477564
Remote Similarity	0.6645	NPC474200
Remote Similarity	0.6645	NPC471953
Remote Similarity	0.6645	NPC193528
Remote Similarity	0.6645	NPC470392
Remote Similarity	0.6645	NPC253429
Remote Similarity	0.6644	NPC475839
Remote Similarity	0.6644	NPC134431
Remote Similarity	0.6644	NPC156854
Remote Similarity	0.6643	NPC323948
Remote Similarity	0.6643	NPC25648
Remote Similarity	0.6627	NPC209377
Remote Similarity	0.6624	NPC474915
Remote Similarity	0.6624	NPC188163
Remote Similarity	0.6624	NPC213206
Remote Similarity	0.6624	NPC328750
Remote Similarity	0.6623	NPC184269
Remote Similarity	0.6623	NPC476616
Remote Similarity	0.6623	NPC474227
Remote Similarity	0.6623	NPC476615
Remote Similarity	0.6623	NPC476617
Remote Similarity	0.662	NPC10286
Remote Similarity	0.662	NPC213
Remote Similarity	0.6618	NPC473855
Remote Similarity	0.6618	NPC475269
Remote Similarity	0.6607	NPC50380
Remote Similarity	0.6607	NPC179250
Remote Similarity	0.6605	NPC92541
Remote Similarity	0.6605	NPC258222
Remote Similarity	0.6605	NPC219162
Remote Similarity	0.6603	NPC128877
Remote Similarity	0.6601	NPC189482
Remote Similarity	0.66	NPC251571
Remote Similarity	0.6594	NPC201959
Remote Similarity	0.6593	NPC192596
Remote Similarity	0.6588	NPC223077
Remote Similarity	0.6588	NPC56887
Remote Similarity	0.6588	NPC193853
Remote Similarity	0.6584	NPC277857
Remote Similarity	0.6584	NPC115144
Remote Similarity	0.6582	NPC308571
Remote Similarity	0.6581	NPC125579
Remote Similarity	0.6581	NPC11727
Remote Similarity	0.6581	NPC15109
Remote Similarity	0.6579	NPC473048
Remote Similarity	0.6579	NPC114102
Remote Similarity	0.6573	NPC312105
Remote Similarity	0.6562	NPC5462
Remote Similarity	0.6562	NPC313414
Remote Similarity	0.6556	NPC175890
Remote Similarity	0.6556	NPC281581
Remote Similarity	0.6556	NPC11296
Remote Similarity	0.6556	NPC274661
Remote Similarity	0.6556	NPC155838
Remote Similarity	0.6556	NPC82457
Remote Similarity	0.6556	NPC48490
Remote Similarity	0.6554	NPC235194
Remote Similarity	0.6554	NPC13020
Remote Similarity	0.6554	NPC140359
Remote Similarity	0.6552	NPC163036
Remote Similarity	0.6547	NPC24777
Remote Similarity	0.6545	NPC56635
Remote Similarity	0.6544	NPC241224
Remote Similarity	0.6541	NPC136860
Remote Similarity	0.6541	NPC128019
Remote Similarity	0.6541	NPC476567
Remote Similarity	0.6541	NPC95755

Drug Structure

NPD7425 OpenBabel08211712022D 38 41 0 0 0 0 0 0 0 0999 V2000 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 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 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 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 -2.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 6.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 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 27 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 28 2 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 25 30 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001244
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	516731
ChEBI
CAS Number

Drug Properties

Molecular Weight	449.25
ALogP	-0.459
MLogP	4.32
XLogP	13.191
HDA	3
HBD	3
Rotatable Bonds	12
TPSA	71.13
RO5 Violation	2