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-(1-amino-3-methylbutylcarboxamido)-3-methylpen

ID: ALA406383

Chembl Id: CHEMBL406383

PubChem CID: 11766490

Max Phase: Preclinical

Molecular Formula: C48H78N14O9

Molecular Weight: 995.24

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)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/C48H78N14O9/c1-7-28(6)39(62-41(66)33(49)22-26(2)3)46(71)61-38(25-30-14-18-32(64)19-15-30)45(70)58-35(11-9-21-56-48(53)54)43(68)60-37(23-27(4)5)44(69)57-34(10-8-20-55-47(51)52)42(67)59-36(40(50)65)24-29-12-16-31(63)17-13-29/h12-19,26-28,33-39,63-64H,7-11,20-25,49H2,1-6H3,(H2,50,65)(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,71)(H,62,66)(H4,51,52,55)(H4,53,54,56)/t28-,33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  IPIHNPSZRIPIFC-PJKCPVONSA-N

Alternative Forms

1. Parent:

   

   ALA406383

   H-Leu-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: 995.24

Molecular Weight (Monoisotopic): 994.6076

AlogP: -1.15

#Rotatable Bonds: 31

Polar Surface Area: 412.97

Molecular Species: BASE

HBA: 12

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 20

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.22

CX Basic pKa: 11.06

CX LogP: -0.90

CX LogD: -5.00

Aromatic Rings: 2

Heavy Atoms: 71

QED Weighted: 0.02

Np Likeness Score: 0.30

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