ID: ALA3230444

Max Phase: Preclinical

Molecular Formula: C27H37ClN2O9

Molecular Weight: 479.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c(Cl)c1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C25H35ClN2O5.C2H2O4/c1-4-5-6-7-25(30)28-19-9-11-22(21(26)15-19)33-17-20(29)16-27-13-12-18-8-10-23(31-2)24(14-18)32-3;3-1(4)2(5)6/h8-11,14-15,20,27,29H,4-7,12-13,16-17H2,1-3H3,(H,28,30);(H,3,4)(H,5,6)

Standard InChI Key:  LSERGBDIXKHLAH-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: 479.02

Molecular Weight (Monoisotopic): 478.2234

AlogP: 4.45

#Rotatable Bonds: 15

Polar Surface Area: 89.05

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.92

CX Basic pKa: 9.31

CX LogP: 4.39

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.78

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