ID: ALA4858481

Max Phase: Preclinical

Molecular Formula: C31H39N3O

Molecular Weight: 469.67

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C31H39N3O/c1-26(27-14-16-30(35-3)17-15-27)34(25-24-33-22-20-32(2)21-23-33)19-18-31(28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-18,26H,19-25H2,1-3H3/t26-/m1/s1

Standard InChI Key:  PVTOLCFTHSZFOG-AREMUKBSSA-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: 469.67

Molecular Weight (Monoisotopic): 469.3093

AlogP: 5.44

#Rotatable Bonds: 10

Polar Surface Area: 18.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.49

CX LogP: 5.81

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -0.72

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