ID: ALA3670816

Max Phase: Preclinical

Molecular Formula: C26H31Cl2N5O3

Molecular Weight: 532.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1

Standard InChI:  InChI=1S/C26H31Cl2N5O3/c1-16-12-18(26(36)31(2)3)14-23(29-16)30-25(35)22-6-7-24(34)33(22)19-8-10-32(11-9-19)15-17-4-5-20(27)21(28)13-17/h4-5,12-14,19,22H,6-11,15H2,1-3H3,(H,29,30,35)/t22-/m1/s1

Standard InChI Key:  XKVUMIOOBCRTBK-JOCHJYFZSA-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: 532.47

Molecular Weight (Monoisotopic): 531.1804

AlogP: 3.99

#Rotatable Bonds: 6

Polar Surface Area: 85.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.69

CX Basic pKa: 6.94

CX LogP: 2.53

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.61

Np Likeness Score: -1.67

References

1.  (2014)  Co-crystals and salts of CCR3-inhibitors, 

Source

Source(1):

• BindingDB Database