ID: ALA4854948

Max Phase: Preclinical

Molecular Formula: C28H27N5O4

Molecular Weight: 497.56

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H27N5O4/c1-17-6-7-20(28(34)32-23-12-24(35-3)26(37-5)25(13-23)36-4)10-18(17)8-9-19-11-21(14-30-27(19)29)22-15-31-33(2)16-22/h6-7,10-16H,1-5H3,(H2,29,30)(H,32,34)

Standard InChI Key:  LAIDALGUFLXDGM-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: 497.56

Molecular Weight (Monoisotopic): 497.2063

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 113.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.14

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.11

References

1. Xie Z, Xiang C, Li X, Fan C, Chen T, Liu M, Ma Y, Bai F, Tang W, Hu Y..  (2021)  Discovery of Potent Antiallergic Agents Based on an o-Aminopyridinyl Alkynyl Scaffold.,  64  (18.0): [PMID:34476950] [10.1021/acs.jmedchem.1c00976]

Source

Source(1):

• Scientific Literature