ID: ALA5290539

Max Phase: Preclinical

Molecular Formula: C32H43N7O6

Molecular Weight: 621.74

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C32H43N7O6/c1-19(40)28(29(34)42)39-30(43)25(14-8-9-15-33)37-32(45)27(17-22-18-35-24-13-7-6-12-23(22)24)38-31(44)26(36-20(2)41)16-21-10-4-3-5-11-21/h3-7,10-13,18-19,25-28,35,40H,8-9,14-17,33H2,1-2H3,(H2,34,42)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t19-,25+,26+,27+,28+/m1/s1

Standard InChI Key:  OHTCHFUKVDURAI-MMDZAOKXSA-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: 621.74

Molecular Weight (Monoisotopic): 621.3275

AlogP: -0.09

#Rotatable Bonds: 17

Polar Surface Area: 221.53

Molecular Species: BASE

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.71

CX Basic pKa: 24.99

CX LogP: -0.65

CX LogD: -3.13

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: 0.11

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