NPASS drugs

Drug Information

Drug ID:	NPD5975
Drug Name:
Molecular Formula:	C24H29NO2
Canonical SMILES:	Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C
Standard InCHI:	InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
Standard InCHIKey:	SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5975

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	273
0.1-0.2	1272
0.2-0.3	5813
0.3-0.4	10925
0.4-0.5	9174
0.5-0.6	1868
0.6-0.7	1273
0.7-0.8	278
0.8-0.85	14
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8207	NPC207851
Intermediate Similarity	0.8187	NPC164340
Intermediate Similarity	0.8073	NPC474916
Intermediate Similarity	0.8049	NPC250807
Intermediate Similarity	0.8049	NPC57797
Intermediate Similarity	0.8045	NPC41717
Intermediate Similarity	0.8032	NPC44354
Intermediate Similarity	0.8022	NPC139763
Intermediate Similarity	0.8019	NPC477787
Intermediate Similarity	0.8019	NPC328186

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5975 OpenBabel08211708292D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0000 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 4.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 4.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -1.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000277
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3922
ChEBI
CAS Number

Drug Properties

Molecular Weight	363.22
ALogP	2.1104
MLogP	3.77
XLogP	8.746
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	50.19
RO5 Violation	1