ID: ALA4086532

Max Phase: Preclinical

Molecular Formula: C14H14Cl2IN3O2

Molecular Weight: 454.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCCC(O)C3)c2n1

Standard InChI:  InChI=1S/C14H14Cl2IN3O2/c15-8-5-9(13(18)22)19-14-10(8)11(16)12(17)20(14)6-2-1-3-7(21)4-6/h5-7,21H,1-4H2,(H2,18,22)

Standard InChI Key:  BXKIPOGUQCAVMR-UHFFFAOYSA-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: 454.10

Molecular Weight (Monoisotopic): 452.9508

AlogP: 3.52

#Rotatable Bonds: 2

Polar Surface Area: 81.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.98

CX Basic pKa:

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.21

References

1. Barberis C, Moorcroft N, Pribish J, Tserlin E, Gross A, Czekaj M, Barrague M, Erdman P, Majid T, Batchelor J, Levit M, Hebert A, Shen L, Moreno-Mazza S, Wang A..  (2017)  Discovery of N-substituted 7-azaindoles as Pan-PIM kinase inhibitors - Lead series identification - Part II.,  27  (20): [PMID:28927793] [10.1016/j.bmcl.2017.08.068]

Source

Source(1):

• Scientific Literature