ID: ALA3695591

Max Phase: Preclinical

Molecular Formula: C28H25Cl2N7O4

Molecular Weight: 594.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c(Cl)c2Cl)n(-c2ccc(CO)cc2)n1

Standard InChI:  InChI=1S/C28H25Cl2N7O4/c1-28(2,3)20-12-21(37(36-20)16-6-4-15(14-38)5-7-16)34-27(40)33-17-8-9-18(24(30)23(17)29)41-19-10-11-31-26-25(19)32-13-22(39)35-26/h4-13,38H,14H2,1-3H3,(H,31,35,39)(H2,33,34,40)

Standard InChI Key:  FEFIXEMJIYHFAZ-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: 594.46

Molecular Weight (Monoisotopic): 593.1345

AlogP: 6.04

#Rotatable Bonds: 6

Polar Surface Area: 147.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.62

CX Basic pKa: 3.97

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -1.26

References

1.  (2015)  Respiratory formulations and compounds for use therein, 

Source

Source(1):

• BindingDB Database