ID: ALA480495

Max Phase: Preclinical

Molecular Formula: C23H45N7O9

Molecular Weight: 563.65

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O

Standard InChI:  InChI=1S/C23H45N7O9/c1-12(32)17(30-22(37)18(13(2)33)29-19(34)14(26)7-3-5-9-24)21(36)27-15(8-4-6-10-25)20(35)28-16(11-31)23(38)39/h12-18,31-33H,3-11,24-26H2,1-2H3,(H,27,36)(H,28,35)(H,29,34)(H,30,37)(H,38,39)/t12-,13-,14+,15+,16+,17+,18+/m1/s1

Standard InChI Key:  LDWBQGACJJOIKA-RHEFHGCGSA-N

Molecule Features

Natural Product: No

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: 563.65

Molecular Weight (Monoisotopic): 563.3279

AlogP: -4.65

#Rotatable Bonds: 20

Polar Surface Area: 292.45

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.29

CX Basic pKa: 12.82

CX LogP: -7.89

CX LogD: -10.76

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.06

Np Likeness Score: 0.58

References

1. Choi HI, Kim HJ, Park JI, Shin EH, Kim DW, Kim SS..  (2009)  Design and efficient synthesis of novel ascorbyl conjugated peptide with high collagen biosynthesis stimulating effects.,  19  (7): [PMID:19268583] [10.1016/j.bmcl.2008.10.112]

2. Lu C, Kim BM, Lee D, Lee MH, Kim JH, Pyo HB, Chai KY..  (2013)  Synthesis of lipoic acid-peptide conjugates and their effect on collagen and melanogenesis.,  69  [PMID:24090916] [10.1016/j.ejmech.2013.09.011]

Source

Source(1):

• Scientific Literature