ID: ALA420482

Max Phase: Preclinical

Molecular Formula: C27H29N3O4

Molecular Weight: 459.55

Molecule Type: Protein

Representations

Canonical SMILES:  N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C27H29N3O4/c28-22(16-19-10-4-1-5-11-19)25(31)29-23(17-20-12-6-2-7-13-20)26(32)30-24(27(33)34)18-21-14-8-3-9-15-21/h1-15,22-24H,16-18,28H2,(H,29,31)(H,30,32)(H,33,34)/t22-,23-,24-/m0/s1

Standard InChI Key:  CBENHWCORLVGEQ-HJOGWXRNSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 459.55

Molecular Weight (Monoisotopic): 459.2158

AlogP: 2.10

#Rotatable Bonds: 11

Polar Surface Area: 121.52

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.96

CX Basic pKa: 7.71

CX LogP: 1.05

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: 0.11

References

1. Bolm C, Müller D, Dalhoff C, Hackenberger CP, Weinhold E..  (2003)  The stability of pseudopeptides bearing sulfoximines as chiral backbone modifying element towards proteinase K.,  13  (19): [PMID:12951094] [10.1016/s0960-894x(03)00697-8]

2. Bonnard V, Pascale L, Azoulay S, Di Giorgio A, Rogez-Kreuz C, Storck K, Clayette P, Patino N..  (2010)  Polyamide amino acids trimers as TAR RNA ligands and anti-HIV agents.,  18  (21): [PMID:20889349] [10.1016/j.bmc.2010.09.002]

3. Settimo L, Bellman K, Knegtel RM..  (2013)  Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.,  [PMID:24249037] [10.1007/s11095-013-1232-z]

Source

Source(1):

• Scientific Literature