ID: ALA4873050

Max Phase: Preclinical

Molecular Formula: C24H24ClN7O4

Molecular Weight: 509.95

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(Nc2nc(NCc3ccc(NC(=O)CCl)cc3)n3ccnc3c2C(N)=O)cc(OC)c1

Standard InChI:  InChI=1S/C24H24ClN7O4/c1-35-17-9-16(10-18(11-17)36-2)30-22-20(21(26)34)23-27-7-8-32(23)24(31-22)28-13-14-3-5-15(6-4-14)29-19(33)12-25/h3-11,30H,12-13H2,1-2H3,(H2,26,34)(H,28,31)(H,29,33)

Standard InChI Key:  NCSKDJCXOYGDLC-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: 509.95

Molecular Weight (Monoisotopic): 509.1578

AlogP: 3.38

#Rotatable Bonds: 10

Polar Surface Area: 144.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.64

CX Basic pKa: 5.10

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.30

References

1. Rao D, Li H, Ren X, Sun Y, Wen C, Zheng M, Huang H, Tang W, Xu S..  (2021)  Discovery of a potent, selective, and covalent ZAP-70 kinase inhibitor.,  219  [PMID:33845236] [10.1016/j.ejmech.2021.113393]

Source

Source(1):

• Scientific Literature