ID: ALA2017619

Max Phase: Preclinical

Molecular Formula: C27H25ClN4O2

Molecular Weight: 472.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccncc1)c1ccc(N2CCNCC2)cc1

Standard InChI:  InChI=1S/C27H25ClN4O2/c28-22-3-1-21(2-4-22)25-9-10-26(34-25)27(33)32(19-20-11-13-29-14-12-20)24-7-5-23(6-8-24)31-17-15-30-16-18-31/h1-14,30H,15-19H2

Standard InChI Key:  MTGHRYOPMOQODT-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: 472.98

Molecular Weight (Monoisotopic): 472.1666

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 61.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.88

CX LogP: 4.24

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.60

References

1. Huang X, Shipps GW, Cheng CC, Spacciapoli P, Zhang X, McCoy MA, Wyss DF, Yang X, Achab A, Soucy K, Montavon DK, Murphy DM, Whitehurst CE..  (2011)  Discovery and Hit-to-Lead Optimization of Non-ATP Competitive MK2 (MAPKAPK2) Inhibitors.,  2  (8): [PMID:24900358] [10.1021/ml200113y]

Source

Source(1):

• Scientific Literature