ID: ALA3115061

Max Phase: Preclinical

Molecular Formula: C17H17Cl2N3O4

Molecular Weight: 361.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2

Standard InChI:  InChI=1S/C17H16ClN3O4.ClH/c18-14-4-3-12-8-13(14)16(22)20-15(17(23)24)7-11-9-21(10-19-11)5-1-2-6-25-12;/h1-4,8-10,15H,5-7H2,(H,20,22)(H,23,24);1H/b2-1+;/t15-;/m0./s1

Standard InChI Key:  HTGQYRRHOSKREA-NLWFPOLBSA-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: 361.79

Molecular Weight (Monoisotopic): 361.0829

AlogP: 1.91

#Rotatable Bonds: 1

Polar Surface Area: 93.45

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.34

CX Basic pKa: 6.34

CX LogP: 0.40

CX LogD: -0.66

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: 0.51

References

1. Halland N, Blum H, Buning C, Kohlmann M, Lindenschmidt A..  (2014)  Small Macrocycles As Highly Active Integrin α2β1 Antagonists.,  5  (2): [PMID:24900800] [10.1021/ml4004556]

Source

Source(1):

• Scientific Literature