ID: ALA2335468

Max Phase: Preclinical

Molecular Formula: C80H147N29O18

Molecular Weight: 1803.24

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C80H147N29O18/c1-10-46(8)63(73(122)96-42-60(112)98-49(25-17-35-92-78(86)87)67(116)97-47(9)64(113)100-50(23-12-15-33-82)68(117)101-52(26-18-36-93-79(88)89)70(119)105-61(44(4)5)74(123)106-62(45(6)7)77(126)127)107-71(120)53(30-31-58(85)110)99-59(111)41-95-66(115)55(40-43(2)3)104-69(118)51(24-13-16-34-83)102-72(121)56-28-20-38-108(56)76(125)57-29-21-39-109(57)75(124)54(27-19-37-94-80(90)91)103-65(114)48(84)22-11-14-32-81/h43-57,61-63H,10-42,81-84H2,1-9H3,(H2,85,110)(H,95,115)(H,96,122)(H,97,116)(H,98,112)(H,99,111)(H,100,113)(H,101,117)(H,102,121)(H,103,114)(H,104,118)(H,105,119)(H,106,123)(H,107,120)(H,126,127)(H4,86,87,92)(H4,88,89,93)(H4,90,91,94)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-,62-,63-/m0/s1

Standard InChI Key:  ODXOJIJLLQJXRL-VDAQXMAGSA-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: 1803.24

Molecular Weight (Monoisotopic): 1802.1479

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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