ID: ALA226604

Max Phase: Preclinical

Molecular Formula: C12H27NO

Molecular Weight: 201.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCC[C@H](O)[C@@H](C)N

Standard InChI:  InChI=1S/C12H27NO/c1-3-4-5-6-7-8-9-10-12(14)11(2)13/h11-12,14H,3-10,13H2,1-2H3/t11-,12+/m1/s1

Standard InChI Key:  AGYWAEBSOUKZJQ-NEPJUHHUSA-N

Molecule Features

Natural Product: Yes

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: 201.35

Molecular Weight (Monoisotopic): 201.2093

AlogP: 2.84

#Rotatable Bonds: 9

Polar Surface Area: 46.25

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.83

CX LogP: 3.15

CX LogD: 0.81

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.56

Np Likeness Score: 1.36

References

1. Aiello A, Fattorusso E, Giordano A, Menna M, Navarrete C, Muñoz E..  (2007)  Clavaminols A-F, novel cytotoxic 2-amino-3-alkanols from the ascidian Clavelina phlegraea.,  15  (8): [PMID:17336534] [10.1016/j.bmc.2007.02.015]

2. Chen BS, Yang LH, Ye JL, Huang T, Ruan YP, Fu J, Huang PQ..  (2011)  Diastereoselective synthesis and bioactivity of long-chain anti-2-amino-3-alkanols.,  46  (11): [PMID:21955681] [10.1016/j.ejmech.2011.09.010]

3. Vijai Kumar Reddy T, Jyotsna A, Prabhavathi Devi BL, Prasad RB, Poornachandra Y, Ganesh Kumar C..  (2016)  Total synthesis and in vitro bioevaluation of clavaminols A, C, H & deacetyl clavaminol H as potential chemotherapeutic and antibiofilm agents.,  120  [PMID:27187861] [10.1016/j.ejmech.2016.04.073]

Source

Source(1):

• Scientific Literature