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

ID: ALA4566874

Chembl Id: CHEMBL4566874

PubChem CID: 155543546

Max Phase: Preclinical

Molecular Formula: C29H42FN7O9

Molecular Weight: 617.63

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)c(F)c2)n1)[C@@H](CC)N(O)C=O.N.N

Standard InChI:  InChI=1S/C29H36FN5O9.2H3N/c1-3-5-6-8-19(24(4-2)35(44)16-36)26(39)31-15-32-28(41)22-10-7-9-21(33-22)17-11-12-18(20(30)13-17)27(40)34-23(29(42)43)14-25(37)38;;/h7,9-13,16,19,23-24,44H,3-6,8,14-15H2,1-2H3,(H,31,39)(H,32,41)(H,34,40)(H,37,38)(H,42,43);2*1H3/t19-,23+,24-;;/m1../s1

Standard InChI Key:  CTMLNRVMRGLLNE-DWBSNKBKSA-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: 617.63Molecular Weight (Monoisotopic): 617.2497AlogP: 2.17#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: 3.13CX Basic pKa: 2.16CX LogP: 2.34CX LogD: -3.37
Aromatic Rings: 2Heavy Atoms: 44QED Weighted: 0.05Np Likeness Score: -0.36

References

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

Source