ID: ALA5094219

Max Phase: Preclinical

Molecular Formula: C27H30N4O2

Molecular Weight: 442.56

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccccc1)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C27H30N4O2/c1-3-18-17-31-14-12-19(18)15-25(31)26(30-27(32)29-20-7-5-4-6-8-20)22-11-13-28-24-10-9-21(33-2)16-23(22)24/h3-11,13,16,18-19,25-26H,1,12,14-15,17H2,2H3,(H2,29,30,32)/t18?,19?,25?,26-/m0/s1

Standard InChI Key:  SOAKQSOLRWJGPU-PTYYLFHFSA-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: 442.56

Molecular Weight (Monoisotopic): 442.2369

AlogP: 5.00

#Rotatable Bonds: 6

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.52

CX Basic pKa: 8.46

CX LogP: 4.13

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -0.27

References

1. Jin PR, Ta YN, Chen IT, Yu YN, Hsieh HT, Nguyen VT, Hsieh SY, Hsia T, Liu H, Hsu CW, Han JL, Chen Y..  (2021)  Cinchona Alkaloid-Inspired Urea-Containing Autophagy Inhibitor Shows Single-Agent Anticancer Efficacy.,  64  (19.0): [PMID:34558909] [10.1021/acs.jmedchem.1c01036]

Source

Source(1):

• Scientific Literature