ID: ALA2030376

Max Phase: Preclinical

Molecular Formula: C15H14BrN3O3

Molecular Weight: 364.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1ccc(Br)cc12

Standard InChI:  InChI=1S/C15H14BrN3O3/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1

Standard InChI Key:  FRRLLRQAGKSVMU-VIFPVBQESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 364.20

Molecular Weight (Monoisotopic): 363.0219

AlogP: 2.00

#Rotatable Bonds: 2

Polar Surface Area: 82.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.37

CX Basic pKa: 6.07

CX LogP: 0.77

CX LogD: 0.70

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.09

References

1. Koltun ES, Tsuhako AL, Brown DS, Aay N, Arcalas A, Chan V, Du H, Engst S, Ferguson K, Franzini M, Galan A, Holst CR, Huang P, Kane B, Kim MH, Li J, Markby D, Mohan M, Noson K, Plonowski A, Richards SJ, Robertson S, Shaw K, Stott G, Stout TJ, Young J, Yu P, Zaharia CA, Zhang W, Zhou P, Nuss JM, Xu W, Kearney PC..  (2012)  Discovery of XL413, a potent and selective CDC7 inhibitor.,  22  (11): [PMID:22560567] [10.1016/j.bmcl.2012.04.024]

2. Tsuhako AL, Brown DS, Koltun ES, Aay N, Arcalas A, Chan V, Du H, Engst S, Franzini M, Galan A, Huang P, Johnston S, Kane B, Kim MH, Laird AD, Lin R, Mock L, Ngan I, Pack M, Stott G, Stout TJ, Yu P, Zaharia C, Zhang W, Zhou P, Nuss JM, Kearney PC, Xu W..  (2012)  The design, synthesis, and biological evaluation of PIM kinase inhibitors.,  22  (11): [PMID:22542012] [10.1016/j.bmcl.2012.04.025]

Source

Source(1):

• Scientific Literature