ID: ALA438912

Max Phase: Preclinical

Molecular Formula: C69H81N11O18

Molecular Weight: 1352.47

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C69H81N11O18/c1-3-5-15-50(76-65(93)52(31-41-22-28-46(82)29-23-41)78-67(95)54(34-59(85)86)75-57(83)37-72-62(90)48(70)30-39-20-26-45(81)27-21-39)63(91)73-38-58(84)74-53(33-44-36-71-49-17-11-10-14-47(44)49)66(94)77-51(16-6-4-2)64(92)79-55(35-60(87)88)68(96)80-56(69(97)98)32-40-18-24-43(25-19-40)61(89)42-12-8-7-9-13-42/h7-14,17-29,36,48,50-56,71,81-82H,3-6,15-16,30-35,37-38,70H2,1-2H3,(H,72,90)(H,73,91)(H,74,84)(H,75,83)(H,76,93)(H,77,94)(H,78,95)(H,79,92)(H,80,96)(H,85,86)(H,87,88)(H,97,98)/t48-,50+,51+,52+,53+,54+,55+,56+/m1/s1

Standard InChI Key:  QXDCCOIGHKMZPS-SWZXKEDNSA-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: 1352.47

Molecular Weight (Monoisotopic): 1351.5761

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. Hadac EM, Ji Z, Pinon DI, Henne RM, Lybrand TP, Miller LJ..  (1999)  A peptide agonist acts by occupation of a monomeric G protein-coupled receptor: dual sites of covalent attachment to domains near TM1 and TM7 of the same molecule make biologically significant domain-swapped dimerization unlikely.,  42  (12): [PMID:10377216] [10.1021/jm980732q]

Source

Source(1):

• Scientific Literature