ID: ALA4483703

Max Phase: Preclinical

Molecular Formula: C28H28Cl2FN5O2

Molecular Weight: 556.47

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc2nc(C(=O)N(CCN(C)C)C3CNc4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12

Standard InChI:  InChI=1S/C28H28Cl2FN5O2/c1-16-14-17(8-11-20(16)31)27-26(33-22-6-5-7-23(38-4)36(22)27)28(37)35(13-12-34(2)3)21-15-32-25-18(21)9-10-19(29)24(25)30/h5-11,14,21,32H,12-13,15H2,1-4H3

Standard InChI Key:  HGOXYJXUOPFPSD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 556.47

Molecular Weight (Monoisotopic): 555.1604

AlogP: 5.93

#Rotatable Bonds: 7

Polar Surface Area: 62.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.46

CX LogP: 4.91

CX LogD: 3.81

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.21

References

1. Hirayama T, Okaniwa M, Banno H, Kakei H, Ohashi A, Ohori M, Nambu T, Iwai K, Kawamoto T, Yokota A, Miyamoto M, Ishikawa T..  (2016)  Design and synthesis of fused bicyclic inhibitors targeting the L5 loop site of centromere-associated protein E.,  26  (17): [PMID:27476141] [10.1016/j.bmcl.2016.07.038]

Source

Source(1):

• Scientific Literature