2-{3-[3'-((S)-2-Carboxy-1-phenyl-ethylsulfamoyl)-4'-methoxy-biphenyl-3-yl]-ureido}-3H-benzoimidazol-1-ium

ID: ALA1160325

PubChem CID: 44305614

Max Phase: Preclinical

Molecular Formula: C30H27N5O6S

Molecular Weight: 585.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)N[C@@H](CC(=O)O)c1ccccc1

Standard InChI:  InChI=1S/C30H27N5O6S/c1-41-26-15-14-21(17-27(26)42(39,40)35-25(18-28(36)37)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-17,25,35H,18H2,1H3,(H,36,37)(H3,31,32,33,34,38)/t25-/m0/s1

Standard InChI Key:  DKCBOEVMYBPSHB-VWLOTQADSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1160325

   (3S)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

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: 585.64

Molecular Weight (Monoisotopic): 585.1682

AlogP: 5.38

#Rotatable Bonds: 10

Polar Surface Area: 162.51

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.74

CX Basic pKa: 2.40

CX LogP: 4.73

CX LogD: 1.54

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -1.19

References

1. Urbahns K, Härter M, Albers M, Schmidt D, Stelte-Ludwig B, Brüggemeier U, Vaupel A, Gerdes C..  (2002)  Biphenyls as potent vitronectin receptor antagonists.,  12  (2): [PMID:11755355] [10.1016/s0960-894x(01)00717-x]

Source

Source(1):

• Scientific Literature