(S)-4-(3-hexylureido)-N-(4-(2-(2-hydroxy-3-(4-hydroxyphenoxy)propylamino)-2-methylpropyl)phenyl)benzenesulfonamide

ID: ALA1077617

PubChem CID: 46882763

Max Phase: Preclinical

Molecular Formula: C32H44N4O6S

Molecular Weight: 612.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)COc3ccc(O)cc3)cc2)cc1

Standard InChI:  InChI=1S/C32H44N4O6S/c1-4-5-6-7-20-33-31(39)35-25-12-18-30(19-13-25)43(40,41)36-26-10-8-24(9-11-26)21-32(2,3)34-22-28(38)23-42-29-16-14-27(37)15-17-29/h8-19,28,34,36-38H,4-7,20-23H2,1-3H3,(H2,33,35,39)/t28-/m0/s1

Standard InChI Key:  PJORFOHALZCPRN-NDEPHWFRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1077617

   (S)-4-(3-hexylureido)-N-(4-(2-(2-hydroxy-3-(4-hydroxyphenoxy)propylamino)-2-methylpropyl)phenyl)benzenesulfonamide

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: 612.79

Molecular Weight (Monoisotopic): 612.2982

AlogP: 5.25

#Rotatable Bonds: 17

Polar Surface Area: 149.02

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.03

CX Basic pKa: 9.38

CX LogP: 4.02

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: -0.95

References

1. Pasternak A, Goble SD, deJesus RK, Hreniuk DL, Chung CC, Tota MR, Mazur P, Feighner SD, Howard AD, Mills SG, Yang L..  (2009)  Discovery and optimization of novel 4-[(aminocarbonyl)amino]-N-[4-(2-aminoethyl)phenyl]benzenesulfonamide ghrelin receptor antagonists.,  19  (21): [PMID:19767208] [10.1016/j.bmcl.2009.08.076]

Source

Source(1):

• Scientific Literature