ID: ALA3230445

Max Phase: Preclinical

Molecular Formula: C25H33ClN2O8

Molecular Weight: 434.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(O)cc2)c(Cl)c1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C23H31ClN2O4.C2H2O4/c1-2-3-4-5-23(29)26-18-8-11-22(21(24)14-18)30-16-20(28)15-25-13-12-17-6-9-19(27)10-7-17;3-1(4)2(5)6/h6-11,14,20,25,27-28H,2-5,12-13,15-16H2,1H3,(H,26,29);(H,3,4)(H,5,6)

Standard InChI Key:  HXJMRLMVNRBKJS-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: 434.96

Molecular Weight (Monoisotopic): 434.1972

AlogP: 4.14

#Rotatable Bonds: 13

Polar Surface Area: 90.82

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.32

CX Basic pKa: 9.28

CX LogP: 4.12

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.76

References

1. Rzeszotarski WJ, Gibson RE, Eckelman WC, Reba RC..  (1979)  Cardioselectivity of beta-adrenoceptor blocking agents 1. 1-[(4-Hydroxyphenethyl)amino]-3-(aryloxy)propan-2-ols.,  22  (6): [PMID:37339] [10.1021/jm00192a022]

Source

Source(1):

• Scientific Literature