ID: ALA5190065

Max Phase: Preclinical

Molecular Formula: C27H36N4O2

Molecular Weight: 448.61

Representations

Canonical SMILES:  C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(C)(O)CC2)C3=O)cc1

Standard InChI:  InChI=1S/C27H36N4O2/c1-18-4-3-14-30(18)17-19-5-7-20(8-6-19)23-16-29-25(28)24-22(23)11-15-31(26(24)32)21-9-12-27(2,33)13-10-21/h5-8,16,18,21,33H,3-4,9-15,17H2,1-2H3,(H2,28,29)/t18-,21?,27?/m1/s1

Standard InChI Key:  JUACWTBEXKUOOV-FGEFDJCDSA-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: 448.61

Molecular Weight (Monoisotopic): 448.2838

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 82.69

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.82

CX LogP: 3.61

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.74

Np Likeness Score: 0.12

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