ID: ALA4636496

Max Phase: Preclinical

Molecular Formula: C13H22N2O

Molecular Weight: 222.33

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C13H22N2O/c1-11(2)7-5-3-4-6-8-13(16)12-9-14-10-15-12/h9-11H,3-8H2,1-2H3,(H,14,15)

Standard InChI Key:  RLVBUGYVLHBFAA-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: 222.33

Molecular Weight (Monoisotopic): 222.1732

AlogP: 3.59

#Rotatable Bonds: 8

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: 3.45

CX LogD: 3.45

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.54

Np Likeness Score: 0.37

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