ID: ALA21983

Max Phase: Preclinical

Molecular Formula: C23H26ClN5O5

Molecular Weight: 487.94

Molecule Type: Small molecule

Representations

Synonyms (1): CGP-35949
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCc1c(OCCCOc2cc(NC(=O)c3nn[nH]n3)c(C)cc2Cl)ccc(C(C)=O)c1O

Standard InChI:  InChI=1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29)

Standard InChI Key:  KOMGKDHFTYYZRF-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: 487.94

Molecular Weight (Monoisotopic): 487.1622

AlogP: 4.12

#Rotatable Bonds: 11

Polar Surface Area: 139.32

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.36

CX Basic pKa:

CX LogP: 5.08

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -0.94

References

1. Shaw A, Krell RD..  (1991)  Peptide leukotrienes: current status of research.,  34  (4): [PMID:1849993] [10.1021/jm00108a001]

2. Cohen N, Weber G, Banner BL, Lopresti RJ, Schaer B, Focella A, Zenchoff GB, Chiu AM, Todaro L, O'Donnell M..  (1989)  3,4-Dihydro-2H-1-benzopyran-2-carboxylic acids and related compounds as leukotriene antagonists.,  32  (8): [PMID:2547071] [10.1021/jm00128a028]

Source

Source(1):

• Scientific Literature