ID: ALA3230442

Max Phase: Preclinical

Molecular Formula: C27H38N2O9

Molecular Weight: 444.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C25H36N2O5.C2H2O4/c1-4-5-6-7-25(29)27-20-9-11-22(12-10-20)32-18-21(28)17-26-15-14-19-8-13-23(30-2)24(16-19)31-3;3-1(4)2(5)6/h8-13,16,21,26,28H,4-7,14-15,17-18H2,1-3H3,(H,27,29);(H,3,4)(H,5,6)

Standard InChI Key:  ASEOCMJZPNWOAL-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: 444.57

Molecular Weight (Monoisotopic): 444.2624

AlogP: 3.79

#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:

CX Basic pKa: 9.31

CX LogP: 3.79

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.59

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