ID: ALA5190190

Max Phase: Preclinical

Molecular Formula: C17H22N6O

Molecular Weight: 326.40

Representations

Canonical SMILES:  CN1CCc2c(-c3cnn(C4CCNCC4)c3)cnc(N)c2C1=O

Standard InChI:  InChI=1S/C17H22N6O/c1-22-7-4-13-14(9-20-16(18)15(13)17(22)24)11-8-21-23(10-11)12-2-5-19-6-3-12/h8-10,12,19H,2-7H2,1H3,(H2,18,20)

Standard InChI Key:  XFVXBJUPYVFQRG-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: 326.40

Molecular Weight (Monoisotopic): 326.1855

AlogP: 1.08

#Rotatable Bonds: 2

Polar Surface Area: 89.07

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.12

CX LogP: 0.23

CX LogD: -2.38

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.16

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