ID: ALA5197788

Max Phase: Preclinical

Molecular Formula: C18H23N5O

Molecular Weight: 325.42

Representations

Canonical SMILES:  Cn1cc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cn1

Standard InChI:  InChI=1S/C18H23N5O/c1-22-11-12(9-21-22)15-10-20-17(19)16-14(15)7-8-23(18(16)24)13-5-3-2-4-6-13/h9-11,13H,2-8H2,1H3,(H2,19,20)

Standard InChI Key:  WIMYXIDFXOAJPL-UHFFFAOYSA-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: 325.42

Molecular Weight (Monoisotopic): 325.1903

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 77.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.77

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.92

Np Likeness Score: -0.64

References

1. Witten MR, Wu L, Lai CT, Kapilashrami K, Pusey M, Gallagher K, Chen Y, Yao W..  (2022)  Inhibition of ALK2 with bicyclic pyridyllactams.,  55  [PMID:34780900] [10.1016/j.bmcl.2021.128452]

Source

Source(1):

• Scientific Literature