ID: ALA4649232

Max Phase: Preclinical

Molecular Formula: C23H21Cl2N5O4

Molecular Weight: 502.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CCNC(=O)Nc1cnnc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1

Standard InChI:  InChI=1S/C23H21Cl2N5O4/c1-2-26-23(34)28-15-11-18(30-27-12-15)14-8-6-13(7-9-14)10-19(22(32)33)29-21(31)20-16(24)4-3-5-17(20)25/h3-9,11-12,19H,2,10H2,1H3,(H,29,31)(H,32,33)(H2,26,28,30,34)/t19-/m0/s1

Standard InChI Key:  OXNNEMDLTGEMOR-IBGZPJMESA-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: 502.36

Molecular Weight (Monoisotopic): 501.0971

AlogP: 4.02

#Rotatable Bonds: 8

Polar Surface Area: 133.31

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.43

CX Basic pKa: 3.06

CX LogP: 3.04

CX LogD: -0.12

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.27

References

1. Zheng Y, Leftheris K..  (2020)  Insights into Protein-Ligand Interactions in Integrin Complexes: Advances in Structure Determinations.,  63  (11): [PMID:31999923] [10.1021/acs.jmedchem.9b01869]

Source

Source(1):

• Scientific Literature