ID: ALA4750022

Max Phase: Preclinical

Molecular Formula: C32H44N8O8S

Molecular Weight: 700.82

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CCCCCCCC(=O)Nc1cc(NC(=N)N)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1

Standard InChI:  InChI=1S/C32H44N8O8S/c1-2-3-4-5-9-14-27(41)37-22-16-21(17-23(18-22)38-32(33)34)29(43)36-20-28(42)35-19-25(31(45)46)39-30(44)26-13-10-15-40(26)49(47,48)24-11-7-6-8-12-24/h6-8,11-12,16-18,25-26H,2-5,9-10,13-15,19-20H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,39,44)(H,45,46)(H4,33,34,38)/t25-,26-/m0/s1

Standard InChI Key:  YFKSRHSJFVAXDN-UIOOFZCWSA-N

Associated Targets(Human)

Integrin alpha-5/beta-1 686 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Integrin alpha-V/beta-1 222 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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

Properties

Molecular Weight: 700.82Molecular Weight (Monoisotopic): 700.3003AlogP: 1.56#Rotatable Bonds: 18
Polar Surface Area: 252.98Molecular Species: ZWITTERIONHBA: 8HBD: 8
#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.03CX Basic pKa: 9.03CX LogP: -0.51CX LogD: -0.52
Aromatic Rings: 2Heavy Atoms: 49QED Weighted: 0.06Np Likeness Score: -1.11

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