ID: ALA5192531

Max Phase: Preclinical

Molecular Formula: C22H26N6O3

Molecular Weight: 422.49

Representations

Canonical SMILES:  CCc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1

Standard InChI:  InChI=1S/C22H26N6O3/c1-6-16-18(7-8-19(25-16)26-21(30)27-20(29)22(2,3)4)31-15-9-10-23-17(11-15)14-12-24-28(5)13-14/h7-13H,6H2,1-5H3,(H2,25,26,27,29,30)

Standard InChI Key:  URZFDLKDKFIRGI-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: 422.49

Molecular Weight (Monoisotopic): 422.2066

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 111.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.99

CX Basic pKa: 4.64

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.65

References

1. Caldwell TM, Kaufman MD, Wise SC, Mi Ahn Y, Hood MM, Lu WP, Patt WC, Samarakoon T, Vogeti L, Vogeti S, Yates KM, Bulfer SL, Le Bourdonnec B, Smith BD, Flynn DL..  (2022)  Discovery of acyl ureas as highly selective small molecule CSF1R kinase inhibitors.,  74  [PMID:35961461] [10.1016/j.bmcl.2022.128929]

Source

Source(1):

• Scientific Literature