ID: ALA2332839

Max Phase: Preclinical

Molecular Formula: C22H30N8O7

Molecular Weight: 518.53

Molecule Type: Protein

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C22H30N8O7/c23-22(24)25-8-4-7-13-19(34)27-11-17(33)30-18(12-5-2-1-3-6-12)20(35)29-14(21(36)37)9-15(31)26-10-16(32)28-13/h1-3,5-6,13-14,18H,4,7-11H2,(H,26,31)(H,27,34)(H,28,32)(H,29,35)(H,30,33)(H,36,37)(H4,23,24,25)/t13-,14-,18+/m0/s1

Standard InChI Key:  ZPLWVCHCWZALGS-SUNYJGFJSA-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: 518.53

Molecular Weight (Monoisotopic): 518.2237

AlogP: -3.20

#Rotatable Bonds: 6

Polar Surface Area: 244.70

Molecular Species: ZWITTERION

HBA: 7

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.61

CX Basic pKa: 12.85

CX LogP: -5.65

CX LogD: -5.65

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.10

Np Likeness Score: 0.74

References

1. Bochen A, Marelli UK, Otto E, Pallarola D, Mas-Moruno C, Di Leva FS, Boehm H, Spatz JP, Novellino E, Kessler H, Marinelli L..  (2013)  Biselectivity of isoDGR peptides for fibronectin binding integrin subtypes α5β1 and αvβ6: conformational control through flanking amino acids.,  56  (4): [PMID:23362923] [10.1021/jm301221x]

Source

Source(1):

• Scientific Literature