ID: ALA19048

Max Phase: Preclinical

Molecular Formula: C30H39N3O7

Molecular Weight: 553.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(=O)C(N)Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C30H39N3O7/c1-19(2)16-26(30(39)40)33-29(38)25(18-20-6-4-3-5-7-20)32-28(37)15-13-23(35)12-14-27(36)24(31)17-21-8-10-22(34)11-9-21/h3-11,19,24-26,34H,12-18,31H2,1-2H3,(H,32,37)(H,33,38)(H,39,40)

Standard InChI Key:  NQOAAFVXBYLPDO-UHFFFAOYSA-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: 553.66

Molecular Weight (Monoisotopic): 553.2788

AlogP: 2.30

#Rotatable Bonds: 17

Polar Surface Area: 175.89

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.04

CX Basic pKa: 7.52

CX LogP: 0.66

CX LogD: 0.44

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: 0.28

References

1. Almquist RG, Olsen CM, Uyeno ET, Toll L..  (1984)  Replacement of the peptide-backbone amides connecting Tyr-Gly and Gly-Gly in leucine-enkephalin with ketomethylene groups: synthesis and biological activity.,  27  (2): [PMID:6319699] [10.1021/jm00368a003]

Source

Source(1):

• Scientific Literature