ID: ALA2022489

Max Phase: Preclinical

Molecular Formula: C34H37N5O7

Molecular Weight: 627.70

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](Cc2ccc(O)cc2)C(N)=O)cc1

Standard InChI:  InChI=1S/C34H37N5O7/c1-2-5-32(43)46-25-14-10-23(11-15-25)37-30(41)16-17-31(42)38-29(19-22-20-36-27-7-4-3-6-26(22)27)34(45)39-28(33(35)44)18-21-8-12-24(40)13-9-21/h3-4,6-15,20,28-29,36,40H,2,5,16-19H2,1H3,(H2,35,44)(H,37,41)(H,38,42)(H,39,45)/t28-,29-/m0/s1

Standard InChI Key:  JXWZPSPIJGIVDN-VMPREFPWSA-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: 627.70

Molecular Weight (Monoisotopic): 627.2693

AlogP: 3.24

#Rotatable Bonds: 15

Polar Surface Area: 192.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: -0.31

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