1-(4-{(S)-3-Hydroxy-2-[2-hydroxy-3-((S)-phenoxy)-propylamino]-propyl}-phenyl)-3-phenyl-urea

ID: ALA183129

Chembl Id: CHEMBL183129

PubChem CID: 10113837

Max Phase: Preclinical

Molecular Formula: C25H29N3O4

Molecular Weight: 435.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1

Standard InChI:  InChI=1S/C25H29N3O4/c29-17-22(26-16-23(30)18-32-24-9-5-2-6-10-24)15-19-11-13-21(14-12-19)28-25(31)27-20-7-3-1-4-8-20/h1-14,22-23,26,29-30H,15-18H2,(H2,27,28,31)/t22-,23-/m0/s1

Standard InChI Key:  QCYILHRUVJCYSE-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA183129

   N-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino)propyl]phenyl]-N'-phenylurea

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

Calculated Properties

Molecular Weight: 435.52

Molecular Weight (Monoisotopic): 435.2158

AlogP: 3.26

#Rotatable Bonds: 11

Polar Surface Area: 102.85

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.61

CX Basic pKa: 8.87

CX LogP: 3.35

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -0.63

References

1. Nakajima Y, Hamashima H, Washizuka K, Tomishima Y, Ohtake H, Imamura E, Miura T, Kayakiri H, Kato M..  (2005)  Discovery of a novel, potent and selective human beta3-adrenergic receptor agonist.,  15  (2): [PMID:15603933] [10.1016/j.bmcl.2004.11.001]

Source

Source(1):

• Scientific Literature