ID: ALA4217006

Max Phase: Preclinical

Molecular Formula: C25H21N5O2

Molecular Weight: 423.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)NC1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C

Standard InChI:  InChI=1S/C25H21N5O2/c1-3-20(31)29-19-13-30-23(15(19)2)21(22-24(26)27-14-28-25(22)30)16-9-11-18(12-10-16)32-17-7-5-4-6-8-17/h3-12,14,19H,1-2,13H2,(H,29,31)(H2,26,27,28)

Standard InChI Key:  KJRVCMVPIKELBC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 423.48

Molecular Weight (Monoisotopic): 423.1695

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 95.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.41

CX LogP: 3.68

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.09

References

1. Xue Y, Song P, Song Z, Wang A, Tong L, Geng M, Ding J, Liu Q, Sun L, Xie H, Zhang A..  (2018)  Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors.,  61  (10): [PMID:29715023] [10.1021/acs.jmedchem.8b00441]

Source

Source(1):

• Scientific Literature