(S)-2-((S)-2-(2-((2S,3S)-2-((S)-1-((S)-2-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-carboxypropanamido)propanoyl)pyrrolidine-2-carboxamido)-3-methylpentanamido)acetamido)-3-(4-hydroxyphenyl)propanamido)succinic acid

ID: ALA455595

Chembl Id: CHEMBL455595

PubChem CID: 9811464

Max Phase: Preclinical

Molecular Formula: C39H54N10O14

Molecular Weight: 886.92

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C39H54N10O14/c1-4-19(2)32(37(60)42-17-29(51)45-25(12-21-7-9-23(50)10-8-21)35(58)47-27(39(62)63)15-31(54)55)48-36(59)28-6-5-11-49(28)38(61)20(3)44-34(57)26(14-30(52)53)46-33(56)24(40)13-22-16-41-18-43-22/h7-10,16,18-20,24-28,32,50H,4-6,11-15,17,40H2,1-3H3,(H,41,43)(H,42,60)(H,44,57)(H,45,51)(H,46,56)(H,47,58)(H,48,59)(H,52,53)(H,54,55)(H,62,63)/t19-,20-,24-,25-,26-,27-,28-,32-/m0/s1

Standard InChI Key:  WPFQCXKTYZFFFT-IEKWHWCOSA-N

Alternative Forms

1. Parent:

   

   ALA455595

   PKCepsilon (85-92)

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

Calculated Properties

Molecular Weight: 886.92

Molecular Weight (Monoisotopic): 886.3821

AlogP: -3.14

#Rotatable Bonds: 24

Polar Surface Area: 381.74

Molecular Species: ACID

HBA: 13

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.26

CX Basic pKa: 7.69

CX LogP: -7.30

CX LogD: -11.57

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: -0.18

References

1. Chen CH, Budas GR, Churchill EN, Disatnik MH, Hurley TD, Mochly-Rosen D..  (2008)  Activation of aldehyde dehydrogenase-2 reduces ischemic damage to the heart.,  321  (5895): [PMID:18787169] [10.1126/science.1158554]

Source

Source(1):

• Scientific Literature