ID: ALA4637751

Max Phase: Preclinical

Molecular Formula: C14H24N2O

Molecular Weight: 236.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C)CCCCCCC(=O)c1c[nH]cn1

Standard InChI:  InChI=1S/C14H24N2O/c1-3-12(2)8-6-4-5-7-9-14(17)13-10-15-11-16-13/h10-12H,3-9H2,1-2H3,(H,15,16)

Standard InChI Key:  BSAXEBBKIDPCSE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 236.36

Molecular Weight (Monoisotopic): 236.1889

AlogP: 3.98

#Rotatable Bonds: 9

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.85

CX Basic pKa: 4.93

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.52

Np Likeness Score: 0.60

References

1. Karim MRU, Harunari E, Oku N, Akasaka K, Igarashi Y..  (2020)  Bulbimidazoles A-C, Antimicrobial and Cytotoxic Alkanoyl Imidazoles from a Marine Gammaproteobacterium Microbulbifer Species.,  83  (4): [PMID:32191468] [10.1021/acs.jnatprod.0c00082]

Source

Source(1):

• Scientific Literature