ID: ALA2335461

Max Phase: Preclinical

Molecular Formula: C36H66N12O8

Molecular Weight: 795.00

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C36H66N12O8/c1-22(2)20-26(31(52)43-21-29(49)50)46-32(53)24(11-4-6-16-38)44-33(54)27-13-8-18-47(27)35(56)28-14-9-19-48(28)34(55)25(12-7-17-42-36(40)41)45-30(51)23(39)10-3-5-15-37/h22-28H,3-21,37-39H2,1-2H3,(H,43,52)(H,44,54)(H,45,51)(H,46,53)(H,49,50)(H4,40,41,42)/t23-,24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  DQZNWQDPVLNSDM-QUQVWLGBSA-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: 795.00

Molecular Weight (Monoisotopic): 794.5127

AlogP: -2.48

#Rotatable Bonds: 25

Polar Surface Area: 334.28

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.92

CX Basic pKa: 13.31

CX LogP: -5.58

CX LogD: -11.38

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: 0.08

References

1. Gomez-Monterrey I, Sala M, Rusciano MR, Monaco S, Maione AS, Iaccarino G, Tortorella P, D'Ursi AM, Scrima M, Carotenuto A, De Rosa G, Bertamino A, Vernieri E, Grieco P, Novellino E, Illario M, Campiglia P..  (2013)  Characterization of a selective CaMKII peptide inhibitor.,  62  [PMID:23395965] [10.1016/j.ejmech.2012.12.053]

Source

Source(1):

• Scientific Literature