(S)-2-[2-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetylamino]-propionic acid

ID: ALA192766

Chembl Id: CHEMBL192766

PubChem CID: 5417121

Max Phase: Preclinical

Molecular Formula: C15H15NO6

Molecular Weight: 305.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc(O)ccc12

Standard InChI:  InChI=1S/C15H15NO6/c1-7-10-4-3-9(17)5-12(10)22-15(21)11(7)6-13(18)16-8(2)14(19)20/h3-5,8,17H,6H2,1-2H3,(H,16,18)(H,19,20)/t8-/m0/s1

Standard InChI Key:  ZTCRRLFZSKKTQV-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA192766

   (S)-2-(2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido)propanoic acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 305.29

Molecular Weight (Monoisotopic): 305.0899

AlogP: 0.94

#Rotatable Bonds: 4

Polar Surface Area: 116.84

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.29

CX Basic pKa: ┄

CX LogP: 0.76

CX LogD: -2.82

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.15

References

1. Cherkasov A, Shi Z, Fallahi M, Hammond GL..  (2005)  Successful in silico discovery of novel nonsteroidal ligands for human sex hormone binding globulin.,  48  (9): [PMID:15857126] [10.1021/jm049087f]

Source

Source(1):

• Scientific Literature