ID: ALA5272269

Max Phase: Preclinical

Molecular Formula: C25H30N2O4S

Molecular Weight: 454.59

Representations

Canonical SMILES:  CC(C)C[C@@H](C(=O)O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C25H30N2O4S/c1-16(2)12-21(25(30)31)27-15-19-11-7-6-10-18(19)14-20(24(27)29)26-23(28)22(32)13-17-8-4-3-5-9-17/h3-11,16,20-22,32H,12-15H2,1-2H3,(H,26,28)(H,30,31)/t20-,21-,22-/m0/s1

Standard InChI Key:  MVSZLSBZJCTXKA-FKBYEOEOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 454.59

Molecular Weight (Monoisotopic): 454.1926

AlogP: 3.10

#Rotatable Bonds: 8

Polar Surface Area: 86.71

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: 4.04

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -0.17

References

1. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D..  (2016)  Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design.,  59  (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029]

Source

Source(1):

• Scientific Literature