1N-[1-[4-amino(imino)methylamino-1-(1-{4-amino(imino)methylamino-1-[1-carbamoyl-2-(4-hydroxyphenyl)-(1S)-ethylcarbamoyl]butylcarbamoyl}-3-methylbutylcarbamoyl)butylcarbamoyl]-2-(4-hydroxyphenyl)ethyl]-2-amino-3-methylpentanamide

ID: ALA275220

Chembl Id: CHEMBL275220

PubChem CID: 10033629

Max Phase: Preclinical

Molecular Formula: C42H67N13O8

Molecular Weight: 882.08

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C42H67N13O8/c1-5-24(4)34(43)40(63)55-33(22-26-12-16-28(57)17-13-26)39(62)52-30(9-7-19-50-42(47)48)37(60)54-32(20-23(2)3)38(61)51-29(8-6-18-49-41(45)46)36(59)53-31(35(44)58)21-25-10-14-27(56)15-11-25/h10-17,23-24,29-34,56-57H,5-9,18-22,43H2,1-4H3,(H2,44,58)(H,51,61)(H,52,62)(H,53,59)(H,54,60)(H,55,63)(H4,45,46,49)(H4,47,48,50)/t24-,29-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  XLHDEJZOSWWCSV-KOQODJNWSA-N

Alternative Forms

1. Parent:

   

   ALA275220

   H-Ile-Tyr-Arg-Leu-Arg-Tyr-NH2

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: 882.08

Molecular Weight (Monoisotopic): 881.5236

AlogP: -1.68

#Rotatable Bonds: 27

Polar Surface Area: 383.87

Molecular Species: BASE

HBA: 11

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 19

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.22

CX Basic pKa: 11.05

CX LogP: -1.62

CX LogD: -5.78

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.03

Np Likeness Score: 0.32

References

1. Leban JJ, Heyer D, Landavazo A, Matthews J, Aulabaugh A, Daniels AJ..  (1995)  Novel modified carboxy terminal fragments of neuropeptide Y with high affinity for Y2-type receptors and potent functional antagonism at a Y1-type receptor.,  38  (7): [PMID:7707318] [10.1021/jm00007a012]

Source

Source(1):

• Scientific Literature