ID: ALA3915933

Max Phase: Preclinical

Molecular Formula: C22H27N5O8

Molecular Weight: 489.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCC(=O)N2)cc1O

Standard InChI:  InChI=1S/C22H27N5O8/c1-35-16-6-4-11(9-15(16)28)19(31)26-21(33)14-3-2-8-27(14)22(34)13(10-17(23)29)25-20(32)12-5-7-18(30)24-12/h4,6,9,12-14,28H,2-3,5,7-8,10H2,1H3,(H2,23,29)(H,24,30)(H,25,32)(H,26,31,33)/t12-,13-,14-/m0/s1

Standard InChI Key:  CPWDIBXJGWBMJA-IHRRRGAJSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 489.49

Molecular Weight (Monoisotopic): 489.1860

AlogP: -1.71

#Rotatable Bonds: 8

Polar Surface Area: 197.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.66

CX Basic pKa:

CX LogP: -2.56

CX LogD: -2.75

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -0.30

References

1.  (2010)  TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, 

Source

Source(1):

• Patent Bioactivity Data