ID: ALA5200885

Max Phase: Preclinical

Molecular Formula: C22H21N7O2

Molecular Weight: 415.46

Representations

Canonical SMILES:  Cc1nc(-c2cnc(NC3CC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1

Standard InChI:  InChI=1S/C22H21N7O2/c1-13-20(31-16-7-8-23-19(9-16)14-10-25-29(2)12-14)6-5-18(26-13)17-11-24-22(28-21(17)30)27-15-3-4-15/h5-12,15H,3-4H2,1-2H3,(H2,24,27,28,30)

Standard InChI Key:  SIRQRDSFAAUTAY-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: 415.46

Molecular Weight (Monoisotopic): 415.1757

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 110.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.93

CX Basic pKa: 4.55

CX LogP: 1.67

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.37

References

1. Caldwell TM, Ahn YM, Bulfer SL, Leary CB, Hood MM, Lu WP, Vogeti L, Vogeti S, Kaufman MD, Wise SC, Le Bourdonnec B, Smith BD, Flynn DL..  (2022)  Discovery of vimseltinib (DCC-3014), a highly selective CSF1R switch-control kinase inhibitor, in clinical development for the treatment of Tenosynovial Giant Cell Tumor (TGCT).,  74  [PMID:35961460] [10.1016/j.bmcl.2022.128928]

Source

Source(1):

• Scientific Literature