ID: ALA405243

Max Phase: Preclinical

Molecular Formula: C76H87N11O18

Molecular Weight: 1442.59

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CCCC)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)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C76H87N11O18/c1-3-5-20-56(81-71(99)58(37-47-27-33-52(89)34-28-47)84-74(102)61(40-65(91)92)80-64(90)43-79-68(96)54(77)35-45-25-31-51(88)32-26-45)69(97)83-59(36-46-23-29-49(30-24-46)67(95)48-17-11-8-12-18-48)72(100)85-60(39-50-42-78-55-22-14-13-19-53(50)55)73(101)82-57(21-6-4-2)70(98)86-62(41-66(93)94)75(103)87-63(76(104)105)38-44-15-9-7-10-16-44/h7-19,22-34,42,54,56-63,78,88-89H,3-6,20-21,35-41,43,77H2,1-2H3,(H,79,96)(H,80,90)(H,81,99)(H,82,101)(H,83,97)(H,84,102)(H,85,100)(H,86,98)(H,87,103)(H,91,92)(H,93,94)(H,104,105)/t54-,56+,57+,58+,59+,60+,61+,62+,63+/m1/s1

Standard InChI Key:  HCSNZLCOMRQGKY-AXCQFWQNSA-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: 1442.59

Molecular Weight (Monoisotopic): 1441.6231

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