ID: ALA5080116

Max Phase: Preclinical

Molecular Formula: C28H29F3N4O2

Molecular Weight: 510.56

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C28H29F3N4O2/c1-3-17-16-35-13-11-18(17)14-25(35)26(20-10-12-32-23-9-8-19(37-2)15-21(20)23)34-27(36)33-24-7-5-4-6-22(24)28(29,30)31/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3,(H2,33,34,36)/t17?,18?,25-,26-/m0/s1

Standard InChI Key:  BVSIVXAZQLFFHH-NLRAZLJFSA-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: 510.56

Molecular Weight (Monoisotopic): 510.2243

AlogP: 6.02

#Rotatable Bonds: 6

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.24

CX Basic pKa: 8.43

CX LogP: 5.01

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -0.55

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