ID: ALA460012

Max Phase: Preclinical

Molecular Formula: C21H33N7O6

Molecular Weight: 479.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)N[C@@H]2CCC[C@@H]3CC[C@@H](C1=O)N3C2=O

Standard InChI:  InChI=1S/C21H33N7O6/c22-21(23)24-8-2-5-12-18(32)15-7-6-11-3-1-4-13(20(34)28(11)15)26-14(9-17(30)31)19(33)25-10-16(29)27-12/h11-15,26H,1-10H2,(H,25,33)(H,27,29)(H,30,31)(H4,22,23,24)/t11-,12+,13-,14+,15+/m1/s1

Standard InChI Key:  MYSBVCKSODARFZ-SEBNEYGDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 479.54

Molecular Weight (Monoisotopic): 479.2492

AlogP: -2.22

#Rotatable Bonds: 6

Polar Surface Area: 206.81

Molecular Species: ZWITTERION

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.09

CX Basic pKa: 12.13

CX LogP: -4.10

CX LogD: -4.10

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: 0.66

References

1. Cini N, Trabocchi A, Menchi G, Bottoncetti A, Raspanti S, Pupi A, Guarna A..  (2009)  Morpholine-based RGD-cyclopentapeptides as alphavbeta3/alphavbeta5 integrin ligands: role of configuration towards receptor binding affinity.,  17  (4): [PMID:19195898] [10.1016/j.bmc.2009.01.006]

Source

Source(1):

• Scientific Literature