ID: ALA4593515

Max Phase: Preclinical

Molecular Formula: C30H21ClF3N7O4

Molecular Weight: 635.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C30H21ClF3N7O4/c1-16(42)36-25-10-8-20(13-23(25)30(32,33)34)39-29(44)38-19-6-2-4-17(12-19)28-40-26(41-45-28)22-9-7-21(14-24(22)31)37-27(43)18-5-3-11-35-15-18/h2-15H,1H3,(H,36,42)(H,37,43)(H2,38,39,44)

Standard InChI Key:  JNGOULFZVLFWRS-UHFFFAOYSA-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: 635.99

Molecular Weight (Monoisotopic): 635.1296

AlogP: 7.33

#Rotatable Bonds: 7

Polar Surface Area: 151.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.38

CX Basic pKa: 3.51

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -1.84

References

1. Dokla EME, Fang CS, Chu PC, Chang CS, Abouzid KAM, Chen CS..  (2020)  Targeting YAP Degradation by a Novel 1,2,4-Oxadiazole Derivative via Restoration of the Function of the Hippo Pathway.,  11  (4): [PMID:32292545] [10.1021/acsmedchemlett.9b00501]

Source

Source(1):

• Scientific Literature