ID: ALA5074244

Max Phase: Preclinical

Molecular Formula: C27H29FN4O2

Molecular Weight: 460.55

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C27H29FN4O2/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(33)30-20-6-4-19(28)5-7-20)22-10-12-29-24-9-8-21(34-2)15-23(22)24/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3,(H2,30,31,33)/t17?,18?,25?,26-/m0/s1

Standard InChI Key:  UYPJHWRRPWAFAC-HOCOZBKFSA-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: 460.55

Molecular Weight (Monoisotopic): 460.2275

AlogP: 5.14

#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: 13.82

CX Basic pKa: 8.47

CX LogP: 4.28

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.49

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