ID: ALA5279538

Max Phase: Preclinical

Molecular Formula: C19H27NO

Molecular Weight: 285.43

Representations

Canonical SMILES:  C=CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C

Standard InChI:  InChI=1S/C19H27NO/c1-4-5-6-10-20-11-9-19(3)14(2)18(20)12-15-7-8-16(21)13-17(15)19/h4,7-8,13-14,18,21H,1,5-6,9-12H2,2-3H3/t14-,18+,19-/m0/s1

Standard InChI Key:  VSYYZPACPYZMFH-KYNGSXCRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 285.43

Molecular Weight (Monoisotopic): 285.2093

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.95

CX Basic pKa: 10.83

CX LogP: 3.56

CX LogD: 1.45

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 1.67

References

1. Turnaturi R, Montenegro L, Marrazzo A, Parenti R, Pasquinucci L, Parenti C..  (2018)  Benzomorphan skeleton, a versatile scaffold for different targets: A comprehensive review.,  155  [PMID:29908442] [10.1016/j.ejmech.2018.06.017]

Source

Source(1):

• Scientific Literature