ID: ALA2022488

Max Phase: Preclinical

Molecular Formula: C36H38N6O6

Molecular Weight: 650.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1

Standard InChI:  InChI=1S/C36H38N6O6/c1-2-7-34(45)48-25-14-12-24(13-15-25)40-32(43)16-17-33(44)41-31(19-23-21-39-29-11-6-4-9-27(23)29)36(47)42-30(35(37)46)18-22-20-38-28-10-5-3-8-26(22)28/h3-6,8-15,20-21,30-31,38-39H,2,7,16-19H2,1H3,(H2,37,46)(H,40,43)(H,41,44)(H,42,47)/t30-,31-/m0/s1

Standard InChI Key:  DBICLIKDNQRKIK-CONSDPRKSA-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: 650.74

Molecular Weight (Monoisotopic): 650.2853

AlogP: 4.01

#Rotatable Bonds: 15

Polar Surface Area: 188.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.17

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -0.40

References

1. Park S, Yu J..  (2012)  An approach for differentiating isozymes. Construction of libraries containing short aromatic peptides as part of a method to design selective inhibitors against lipases.,  22  (9): [PMID:22483390] [10.1016/j.bmcl.2012.03.048]

Source

Source(1):

• Scientific Literature