ID: ALA2371962

Max Phase: Preclinical

Molecular Formula: C56H70N12O9

Molecular Weight: 1055.25

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O

Standard InChI:  InChI=1S/C56H70N12O9/c1-3-4-17-43(62-34(2)69)51(72)65-46-30-49(70)59-25-12-10-19-42(50(57)71)63-52(73)44(28-38-31-60-41-18-9-8-16-40(38)41)66-55(76)48-20-11-13-26-68(48)56(77)47(27-35-21-23-37(24-22-35)36-14-6-5-7-15-36)67-53(74)45(64-54(46)75)29-39-32-58-33-61-39/h5-9,14-16,18,21-24,31-33,42-48,60H,3-4,10-13,17,19-20,25-30H2,1-2H3,(H2,57,71)(H,58,61)(H,59,70)(H,62,69)(H,63,73)(H,64,75)(H,65,72)(H,66,76)(H,67,74)/t42-,43-,44-,45-,46-,47-,48-/m0/s1

Standard InChI Key:  TWDTYJMEGITLBP-GEUARITBSA-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: 1055.25

Molecular Weight (Monoisotopic): 1054.5389

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. Bednarek MA, MacNeil T, Tang R, Fong TM, Cabello MA, Maroto M, Teran A..  (2007)  Potent and selective agonists of human melanocortin receptor 5: cyclic analogues of alpha-melanocyte-stimulating hormone.,  50  (10): [PMID:17455928] [10.1021/jm0614275]

Source

Source(1):

• Scientific Literature