ID: ALA5316208

Max Phase: Preclinical

Molecular Formula: C20H29NO

Molecular Weight: 299.46

Representations

Canonical SMILES:  C=CCCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C

Standard InChI:  InChI=1S/C20H29NO/c1-4-5-6-7-11-21-12-10-20(3)15(2)19(21)13-16-8-9-17(22)14-18(16)20/h4,8-9,14-15,19,22H,1,5-7,10-13H2,2-3H3/t15-,19+,20-/m0/s1

Standard InChI Key:  MAYXDSGSHFBWRT-BEVDRBHNSA-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: 299.46

Molecular Weight (Monoisotopic): 299.2249

AlogP: 4.27

#Rotatable Bonds: 5

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: 9.93

CX Basic pKa: 10.78

CX LogP: 4.05

CX LogD: 1.94

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: 1.56

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