ID: ALA4854753

Max Phase: Preclinical

Molecular Formula: C32H41N3O

Molecular Weight: 483.70

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCCN2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C32H41N3O/c1-27(28-15-17-31(36-3)18-16-28)35(21-10-20-34-25-23-33(2)24-26-34)22-19-32(29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-9,11-19,27H,10,20-26H2,1-3H3/t27-/m1/s1

Standard InChI Key:  JEANQBRCQTZZBO-HHHXNRCGSA-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: 483.70

Molecular Weight (Monoisotopic): 483.3250

AlogP: 5.83

#Rotatable Bonds: 11

Polar Surface Area: 18.95

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.01

CX LogP: 5.87

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -0.74

References

1. Wang P, van der Hoeven D, Ye N, Chen H, Liu Z, Ma X, Montufar-Solis D, Rehl KM, Cho KJ, Thapa S, Chen W, van der Hoeven R, Frost JA, Hancock JF, Zhou J..  (2021)  Scaffold repurposing of fendiline: Identification of potent KRAS plasma membrane localization inhibitors.,  217  [PMID:33756124] [10.1016/j.ejmech.2021.113381]

Source

Source(1):

• Scientific Literature