(S)-3-(2-(3-guanidinobenzoyl)hydrazinecarboxamido)-2-((S)-1-(phenylsulfonyl)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA4756602

PubChem CID: 131977609

Max Phase: Preclinical

Molecular Formula: C23H28N8O7S

Molecular Weight: 560.59

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H28N8O7S/c24-22(25)27-15-7-4-6-14(12-15)19(32)29-30-23(36)26-13-17(21(34)35)28-20(33)18-10-5-11-31(18)39(37,38)16-8-2-1-3-9-16/h1-4,6-9,12,17-18H,5,10-11,13H2,(H,28,33)(H,29,32)(H,34,35)(H4,24,25,27)(H2,26,30,36)/t17-,18-/m0/s1

Standard InChI Key:  PDJSBAOCILQASK-ROUUACIJSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4756602

    ---

Associated Targets(Human)

ITGB1 Tclin Integrin alpha-5/beta-1 (686 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ITGB1 Tclin Integrin alpha-V/beta-1 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 560.59Molecular Weight (Monoisotopic): 560.1802AlogP: -0.64#Rotatable Bonds: 9
Polar Surface Area: 235.91Molecular Species: ZWITTERIONHBA: 7HBD: 8
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.02CX Basic pKa: 8.96CX LogP: -2.49CX LogD: -2.50
Aromatic Rings: 2Heavy Atoms: 39QED Weighted: 0.11Np Likeness Score: -1.57

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