ID: ALA4250902

Max Phase: Preclinical

Molecular Formula: C28H31N5O5

Molecular Weight: 517.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)Nc1ccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)cc1

Standard InChI:  InChI=1S/C28H31N5O5/c1-37-28(36)33-22-11-9-21(10-12-22)32-27(35)31-20-7-5-19(6-8-20)13-15-29-17-23(34)18-38-26-4-2-3-25-24(26)14-16-30-25/h2-12,14,16,23,29-30,34H,13,15,17-18H2,1H3,(H,33,36)(H2,31,32,35)/t23-/m0/s1

Standard InChI Key:  CTZFBQFOICKJLC-QHCPKHFHSA-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: 517.59

Molecular Weight (Monoisotopic): 517.2325

AlogP: 4.56

#Rotatable Bonds: 11

Polar Surface Area: 136.74

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.62

CX Basic pKa: 9.33

CX LogP: 3.94

CX LogD: 2.02

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -0.70

References

1. Jin J, Miao C, Wang Z, Zhang W, Zhang X, Xie X, Lu W..  (2018)  Design and synthesis of aryloxypropanolamine as β3-adrenergic receptor antagonist in cancer and lipolysis.,  150  [PMID:29574204] [10.1016/j.ejmech.2018.03.032]

Source

Source(1):

• Scientific Literature