(S)-3-(2-(3-guanidinobenzamido)acetamido)-2-((S)-1-(phenylsulfonyl)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA4798438

PubChem CID: 131965412

Max Phase: Preclinical

Molecular Formula: C24H29N7O7S

Molecular Weight: 559.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1

Standard InChI:  InChI=1S/C24H29N7O7S/c25-24(26)29-16-7-4-6-15(12-16)21(33)28-14-20(32)27-13-18(23(35)36)30-22(34)19-10-5-11-31(19)39(37,38)17-8-2-1-3-9-17/h1-4,6-9,12,18-19H,5,10-11,13-14H2,(H,27,32)(H,28,33)(H,30,34)(H,35,36)(H4,25,26,29)/t18-,19-/m0/s1

Standard InChI Key:  BMHOPYDAWFKHEW-OALUTQOASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4798438

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 559.61

Molecular Weight (Monoisotopic): 559.1849

AlogP: -0.74

#Rotatable Bonds: 11

Polar Surface Area: 223.88

Molecular Species: ZWITTERION

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.05

CX Basic pKa: 9.67

CX LogP: -2.67

CX LogD: -2.67

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -1.34

References

1. Sundaram A,Chen C,Isik Reed N,Liu S,Ki Yeon S,McIntosh J,Tang YZ,Yang H,Adler M,Beresis R,Seiple IB,Sheppard D,DeGrado WF,Jo H.  (2020)  Dual antagonists of α5β1/αvβ1 integrin for airway hyperresponsiveness.,  30  (22): [PMID:33007395] [10.1016/j.bmcl.2020.127578]

Source

Source(1):

• Scientific Literature