N-(4-(2-(ethylamino)-2-methylpropyl)phenyl)-4-(3-hexylureido)benzenesulfonamide

ID: ALA1079046

PubChem CID: 46882805

Max Phase: Preclinical

Molecular Formula: C25H38N4O3S

Molecular Weight: 474.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)NCC)cc2)cc1

Standard InChI:  InChI=1S/C25H38N4O3S/c1-5-7-8-9-18-26-24(30)28-21-14-16-23(17-15-21)33(31,32)29-22-12-10-20(11-13-22)19-25(3,4)27-6-2/h10-17,27,29H,5-9,18-19H2,1-4H3,(H2,26,28,30)

Standard InChI Key:  QYENYBTUVWOIOP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.1254  -19.8894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377  -19.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337  -21.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1559  -21.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582  -21.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5548  -19.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992  -18.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145  -19.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283  -18.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160  -19.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1259  -19.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8398  -19.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5549  -19.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
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  8  9  1  0
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 16 17  2  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1079046

   N-(4-(2-(ethylamino)-2-methylpropyl)phenyl)-4-(3-hexylureido)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: 474.67

Molecular Weight (Monoisotopic): 474.2665

AlogP: 5.12

#Rotatable Bonds: 13

Polar Surface Area: 99.33

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.06

CX Basic pKa: 10.36

CX LogP: 3.60

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -1.19

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