ID: ALA5282625

Max Phase: Preclinical

Molecular Formula: C28H27N5O

Molecular Weight: 449.56

Representations

Canonical SMILES:  CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3C(C)C)cc2)nc2cnccc12)C(N)=O

Standard InChI:  InChI=1S/C28H27N5O/c1-4-24(28(30)34)32-27-22-13-14-31-16-25(22)33-26(23(27)15-29)19-11-9-18(10-12-19)21-8-6-5-7-20(21)17(2)3/h5-14,16-17,24H,4H2,1-3H3,(H2,30,34)(H,32,33)/t24-/m1/s1

Standard InChI Key:  POYUBVCDGLUCIQ-XMMPIXPASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.56

Molecular Weight (Monoisotopic): 449.2216

AlogP: 5.63

#Rotatable Bonds: 7

Polar Surface Area: 104.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.32

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.66

References

1. Wortmann L, Bräuer N, Holton SJ, Irlbacher H, Weiske J, Lechner C, Meier R, Karén J, Siöberg CB, Pütter V, Christ CD, Ter Laak A, Lienau P, Lesche R, Nicke B, Cheung SH, Bauser M, Haegebarth A, von Nussbaum F, Mumberg D, Lemos C..  (2021)  Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.,  64  (21.0): [PMID:34699202] [10.1021/acs.jmedchem.1c01245]

Source

Source(1):

• Scientific Literature