ID: ALA5270179

Max Phase: Preclinical

Molecular Formula: C28H35N3O2

Molecular Weight: 445.61

Representations

Canonical SMILES:  CC(C)=CCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1

Standard InChI:  InChI=1S/C28H35N3O2/c1-21(2)10-12-29-14-16-30(17-15-29)24-8-9-25-23-11-13-31(27(18-23)26(25)19-24)28(32)33-20-22-6-4-3-5-7-22/h3-10,19,23,27H,11-18,20H2,1-2H3/t23-,27+/m0/s1

Standard InChI Key:  HPMFKLUVLCAJPU-WNCULLNHSA-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: 445.61

Molecular Weight (Monoisotopic): 445.2729

AlogP: 5.35

#Rotatable Bonds: 5

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.87

CX LogP: 5.16

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -0.16

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