ID: ALA2332827

Max Phase: Preclinical

Molecular Formula: C31H37N9O7

Molecular Weight: 647.69

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](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C31H37N9O7/c32-31(33)34-12-6-11-21-27(43)38-22(13-18-15-35-20-10-5-4-9-19(18)20)28(44)40-26(17-7-2-1-3-8-17)29(45)39-23(30(46)47)14-24(41)36-16-25(42)37-21/h1-5,7-10,15,21-23,26,35H,6,11-14,16H2,(H,36,41)(H,37,42)(H,38,43)(H,39,45)(H,40,44)(H,46,47)(H4,32,33,34)/t21-,22+,23-,26+/m0/s1

Standard InChI Key:  UXIFXRPPOKZVPG-DUOVIKOCSA-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: 647.69

Molecular Weight (Monoisotopic): 647.2816

AlogP: -1.11

#Rotatable Bonds: 8

Polar Surface Area: 260.49

Molecular Species: ZWITTERION

HBA: 7

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.60

CX Basic pKa: 11.92

CX LogP: -3.33

CX LogD: -3.33

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

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