2,2'-((2-ethoxy-4-(6-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyridin-2-yl)benzoyl)azanediyl)diacetic acid trifluoroacetic acid salt

ID: ALA4561097

Chembl Id: CHEMBL4561097

PubChem CID: 155558630

Max Phase: Preclinical

Molecular Formula: C33H42F3N5O12

Molecular Weight: 643.69

Molecule Type: Unknown

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H41N5O10.C2HF3O2/c1-4-7-8-10-21(25(5-2)36(45)19-37)29(42)32-18-33-30(43)24-12-9-11-23(34-24)20-13-14-22(26(15-20)46-6-3)31(44)35(16-27(38)39)17-28(40)41;3-2(4,5)1(6)7/h9,11-15,19,21,25,45H,4-8,10,16-18H2,1-3H3,(H,32,42)(H,33,43)(H,38,39)(H,40,41);(H,6,7)/t21-,25-;/m1./s1

Standard InChI Key:  HWXHBSBXMCZYEP-UPWLLONGSA-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: 643.69Molecular Weight (Monoisotopic): 643.2853AlogP: 2.38#Rotatable Bonds: 20
Polar Surface Area: 215.77Molecular Species: ACIDHBA: 9HBD: 5
#RO5 Violations: 1HBA (Lipinski): 15HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.06CX Basic pKa: 2.16CX LogP: 2.17CX LogD: -4.67
Aromatic Rings: 2Heavy Atoms: 46QED Weighted: 0.05Np Likeness Score: -0.46

References

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

Source