ID: ALA4589438

Max Phase: Preclinical

Molecular Formula: C18H16ClN5O4

Molecular Weight: 401.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O

Standard InChI:  InChI=1S/C18H16ClN5O4/c1-2-24-6-5-20-15(24)18(16(26)22-17(27)23-18)9-21-14(25)13-8-10-7-11(19)3-4-12(10)28-13/h3-8H,2,9H2,1H3,(H,21,25)(H2,22,23,26,27)/t18-/m0/s1

Standard InChI Key:  AONLPKICQLHFDZ-SFHVURJKSA-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: 401.81

Molecular Weight (Monoisotopic): 401.0891

AlogP: 1.77

#Rotatable Bonds: 5

Polar Surface Area: 118.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.47

CX Basic pKa: 5.40

CX LogP: 0.96

CX LogD: 0.92

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.21

References

1. Wiley MR, Durham TB, Adams LA, Chambers MG, Lin C, Liu C, Marimuthu J, Mitchell PG, Mudra DR, Swearingen CA, Toth JL, Weller JM, Thirunavukkarasu K..  (2016)  Use of Osmotic Pumps to Establish the Pharmacokinetic-Pharmacodynamic Relationship and Define Desirable Human Performance Characteristics for Aggrecanase Inhibitors.,  59  (12): [PMID:27194201] [10.1021/acs.jmedchem.6b00398]

Source

Source(1):

• Scientific Literature