ID: ALA5091354

Max Phase: Preclinical

Molecular Formula: C28H32N4O3

Molecular Weight: 472.59

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1ccc(OC)cc1)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C28H32N4O3/c1-4-18-17-32-14-12-19(18)15-26(32)27(31-28(33)30-20-5-7-21(34-2)8-6-20)23-11-13-29-25-10-9-22(35-3)16-24(23)25/h4-11,13,16,18-19,26-27H,1,12,14-15,17H2,2-3H3,(H2,30,31,33)/t18?,19?,26-,27-/m0/s1

Standard InChI Key:  JELXXKILZYJQJI-BOOWZDDJSA-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: 472.59

Molecular Weight (Monoisotopic): 472.2474

AlogP: 5.01

#Rotatable Bonds: 7

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.47

CX LogP: 3.98

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.23

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