(S)-2-(4-(6-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyridin-2-yl)benzamido)succinic acid Hydrochloride

ID: ALA4554481

Chembl Id: CHEMBL4554481

PubChem CID: 155556559

Max Phase: Preclinical

Molecular Formula: C29H38ClN5O9

Molecular Weight: 599.64

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.Cl

Standard InChI:  InChI=1S/C29H37N5O9.ClH/c1-3-5-6-8-20(24(4-2)34(43)17-35)27(39)30-16-31-28(40)22-10-7-9-21(32-22)18-11-13-19(14-12-18)26(38)33-23(29(41)42)15-25(36)37;/h7,9-14,17,20,23-24,43H,3-6,8,15-16H2,1-2H3,(H,30,39)(H,31,40)(H,33,38)(H,36,37)(H,41,42);1H/t20-,23+,24-;/m1./s1

Standard InChI Key:  NUEUEJHBAWKCQA-HGSHJSECSA-N

Associated Targets(Human)

BMP1 Tchem Bone morphogenetic protein 1 (1282 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TLL1 Tchem Tolloid-like protein 1 (400 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TLL2 Tchem Tolloid-like protein 2 (396 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

Calculated Properties

Molecular Weight: 599.64Molecular Weight (Monoisotopic): 599.2591AlogP: 2.03#Rotatable Bonds: 18
Polar Surface Area: 215.33Molecular Species: ACIDHBA: 8HBD: 6
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.23CX Basic pKa: 2.26CX LogP: 2.20CX LogD: -3.33
Aromatic Rings: 2Heavy Atoms: 43QED Weighted: 0.05Np Likeness Score: -0.12

References

1.  (2017)  Hydroxy formamide derivatives and their use, 

Source