ID: ALA4859726

Max Phase: Preclinical

Molecular Formula: C30H36N2O

Molecular Weight: 440.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCCC2)cc1

Standard InChI:  InChI=1S/C30H36N2O/c1-25(26-15-17-29(33-2)18-16-26)32(24-23-31-20-9-10-21-31)22-19-30(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-19,25H,9-10,20-24H2,1-2H3/t25-/m1/s1

Standard InChI Key:  ATBOIBOPGUDMFH-RUZDIDTESA-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: 440.63

Molecular Weight (Monoisotopic): 440.2828

AlogP: 6.29

#Rotatable Bonds: 10

Polar Surface Area: 15.71

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.17

CX LogP: 6.37

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.67

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