ID: ALA379531

Max Phase: Preclinical

Molecular Formula: C36H45N11O5

Molecular Weight: 711.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C36H45N11O5/c37-36(38)41-15-6-12-27-33(50)47-29(17-23-19-42-26-11-5-4-10-25(23)26)32(49)40-14-7-13-31(48)44-30(18-24-20-39-21-43-24)35(52)46-28(34(51)45-27)16-22-8-2-1-3-9-22/h1-5,8-11,19-21,27-30,42H,6-7,12-18H2,(H,39,43)(H,40,49)(H,44,48)(H,45,51)(H,46,52)(H,47,50)(H4,37,38,41)/t27-,28+,29-,30+/m0/s1

Standard InChI Key:  IYMUEULNOLBKRK-RRGQHJHPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 711.83

Molecular Weight (Monoisotopic): 711.3605

AlogP: 0.03

#Rotatable Bonds: 10

Polar Surface Area: 251.87

Molecular Species: BASE

HBA: 7

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.58

CX Basic pKa: 11.98

CX LogP: -1.24

CX LogD: -3.08

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: 0.46

References

1. Odagami T, Tsuda Y, Kogami Y, Kouji H, Okada Y..  (2006)  Design of cyclic peptides with agonist activity at melanocortin receptor-4.,  16  (14): [PMID:16678415] [10.1016/j.bmcl.2006.04.050]

Source

Source(1):

• Scientific Literature