ID: ALA2332833

Max Phase: Preclinical

Molecular Formula: C26H39N9O7

Molecular Weight: 589.65

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)[C@@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C26H39N9O7/c27-11-5-4-9-17-23(39)35-21(15-7-2-1-3-8-15)24(40)34-18(25(41)42)13-19(36)31-14-20(37)32-16(22(38)33-17)10-6-12-30-26(28)29/h1-3,7-8,16-18,21H,4-6,9-14,27H2,(H,31,36)(H,32,37)(H,33,38)(H,34,40)(H,35,39)(H,41,42)(H4,28,29,30)/t16-,17+,18-,21+/m0/s1

Standard InChI Key:  LMCAPKVVZZHYLE-TWFHAPMSSA-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: 589.65

Molecular Weight (Monoisotopic): 589.2972

AlogP: -2.70

#Rotatable Bonds: 10

Polar Surface Area: 270.72

Molecular Species: ZWITTERION

HBA: 8

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.59

CX Basic pKa: 11.83

CX LogP: -5.77

CX LogD: -7.82

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: 0.82

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