ID: ALA5200241

Max Phase: Preclinical

Molecular Formula: C23H32N6O

Molecular Weight: 408.55

Representations

Canonical SMILES:  CN1CCC(n2cc(-c3cnc(N)c4c3CCN(C3CCCCC3)C4=O)cn2)CC1

Standard InChI:  InChI=1S/C23H32N6O/c1-27-10-7-18(8-11-27)29-15-16(13-26-29)20-14-25-22(24)21-19(20)9-12-28(23(21)30)17-5-3-2-4-6-17/h13-15,17-18H,2-12H2,1H3,(H2,24,25)

Standard InChI Key:  AJRCHNXNYNADRQ-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: 408.55

Molecular Weight (Monoisotopic): 408.2638

AlogP: 3.13

#Rotatable Bonds: 3

Polar Surface Area: 80.28

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 2.41

CX LogD: 0.76

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.84

Np Likeness Score: -0.42

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