ID: ALA4096630

Max Phase: Preclinical

Molecular Formula: C17H20Cl2N4O2

Molecular Weight: 383.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC/C=C/c1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1C1CCCNC1

Standard InChI:  InChI=1S/C17H20Cl2N4O2/c1-25-7-3-5-13-15(19)14-11(18)8-12(16(20)24)22-17(14)23(13)10-4-2-6-21-9-10/h3,5,8,10,21H,2,4,6-7,9H2,1H3,(H2,20,24)/b5-3+

Standard InChI Key:  HMSVYVJNUGHJAR-HWKANZROSA-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: 383.28

Molecular Weight (Monoisotopic): 382.0963

AlogP: 3.03

#Rotatable Bonds: 5

Polar Surface Area: 82.17

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: 10.00

CX LogP: 2.40

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -0.25

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