ID: ALA4849536

Max Phase: Preclinical

Molecular Formula: C39H37NO

Molecular Weight: 535.73

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C39H37NO/c1-31(32-23-25-37(41-2)26-24-32)40(29-27-38(33-15-7-3-8-16-33)34-17-9-4-10-18-34)30-28-39(35-19-11-5-12-20-35)36-21-13-6-14-22-36/h3-28,31H,29-30H2,1-2H3/t31-/m1/s1

Standard InChI Key:  QFQCEELOTGVEPU-WJOKGBTCSA-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: 535.73

Molecular Weight (Monoisotopic): 535.2875

AlogP: 9.32

#Rotatable Bonds: 11

Polar Surface Area: 12.47

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.46

CX LogP: 9.71

CX LogD: 8.61

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -0.24

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