ID: ALA4549646

Max Phase: Preclinical

Molecular Formula: C29H27ClF4N4O4S

Molecular Weight: 639.07

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(C(F)(F)F)c4Cl)c(-c3ccc(F)c(C)c3)n12

Standard InChI:  InChI=1S/C29H27ClF4N4O4S/c1-16-14-17(8-11-20(16)31)26-25(35-22-6-5-7-23(42-4)38(22)26)28(39)37(13-12-36(2)3)21-15-43(40,41)27-18(21)9-10-19(24(27)30)29(32,33)34/h5-11,14,21H,12-13,15H2,1-4H3/t21-/m1/s1

Standard InChI Key:  SFINUNQCFJCVLF-OAQYLSRUSA-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: 639.07

Molecular Weight (Monoisotopic): 638.1378

AlogP: 5.66

#Rotatable Bonds: 7

Polar Surface Area: 84.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.06

CX LogP: 4.70

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.28

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