ID: ALA520042

Max Phase: Preclinical

Molecular Formula: C18H29NO3

Molecular Weight: 307.43

Molecule Type: Small molecule

Representations

Synonyms (1): Viriditin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1CO

Standard InChI:  InChI=1S/C18H29NO3/c1-3-4-10-17(21)13-15(2)8-5-6-11-18(22)19-12-7-9-16(19)14-20/h5-6,8,11,13,16-17,20-21H,3-4,7,9-10,12,14H2,1-2H3/b8-5+,11-6+,15-13+

Standard InChI Key:  DBHVIZGJTLWNTC-WBYPDZADSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 307.43

Molecular Weight (Monoisotopic): 307.2147

AlogP: 2.58

#Rotatable Bonds: 8

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: 1.22

References

1. Omolo JO, Anke H, Chhabra S, Sterner O..  (2000)  New variotin analogues from Aspergillus viridi-nutans.,  63  (7): [PMID:10924177] [10.1021/np990509b]

Source

Source(1):

• Scientific Literature