((2-ethoxy-4-(6-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyridin-2-yl)benzamido)methyl)phosphonic acid formic acid salt

ID: ALA4521330

Chembl Id: CHEMBL4521330

PubChem CID: 155542463

Max Phase: Preclinical

Molecular Formula: C29H42N5O11P

Molecular Weight: 621.63

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=CO

Standard InChI:  InChI=1S/C28H40N5O9P.CH2O2/c1-4-7-8-10-20(24(5-2)33(38)18-34)26(35)29-16-30-28(37)23-12-9-11-22(32-23)19-13-14-21(25(15-19)42-6-3)27(36)31-17-43(39,40)41;2-1-3/h9,11-15,18,20,24,38H,4-8,10,16-17H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H2,39,40,41);1H,(H,2,3)/t20-,24-;/m1./s1

Standard InChI Key:  NIDHBFWNQJBJMO-OSMGBBKRSA-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: 621.63Molecular Weight (Monoisotopic): 621.2564AlogP: 2.64#Rotatable Bonds: 18
Polar Surface Area: 207.49Molecular Species: ACIDHBA: 8HBD: 6
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.47CX Basic pKa: 2.32CX LogP: 1.14CX LogD: -0.77
Aromatic Rings: 2Heavy Atoms: 43QED Weighted: 0.04Np Likeness Score: -0.32

References

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

Source