ID: ALA2335410

Max Phase: Preclinical

Molecular Formula: C27H31Cl2N3O6

Molecular Weight: 564.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCCNCC(O)c1ccc(O)c(CO)c1

Standard InChI:  InChI=1S/C27H31Cl2N3O6/c1-37-24-8-6-18(27(36)32-26-20(28)13-31-14-21(26)29)12-25(24)38-10-4-2-3-9-30-15-23(35)17-5-7-22(34)19(11-17)16-33/h5-8,11-14,23,30,33-35H,2-4,9-10,15-16H2,1H3,(H,31,32,36)

Standard InChI Key:  KDJYNSNJQAGNGF-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: 564.47

Molecular Weight (Monoisotopic): 563.1590

AlogP: 4.72

#Rotatable Bonds: 14

Polar Surface Area: 133.17

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.86

CX Basic pKa: 9.45

CX LogP: 2.88

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.38

References

1. Liu A, Huang L, Wang Z, Luo Z, Mao F, Shan W, Xie J, Lai K, Li X..  (2013)  Hybrids consisting of the pharmacophores of salmeterol and roflumilast or phthalazinone: dual β₂-adrenoceptor agonists-PDE4 inhibitors for the treatment of COPD.,  23  (5): [PMID:23375225] [10.1016/j.bmcl.2012.11.058]

Source

Source(1):

• Scientific Literature