ID: ALA211131

Max Phase: Preclinical

Molecular Formula: C40H53N11O5

Molecular Weight: 767.94

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)CCCCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C40H53N11O5/c41-40(42)45-19-11-16-31-37(54)51-33(21-27-23-46-30-15-9-8-14-29(27)30)36(53)44-18-10-3-1-2-7-17-35(52)48-34(22-28-24-43-25-47-28)39(56)50-32(38(55)49-31)20-26-12-5-4-6-13-26/h4-6,8-9,12-15,23-25,31-34,46H,1-3,7,10-11,16-22H2,(H,43,47)(H,44,53)(H,48,52)(H,49,55)(H,50,56)(H,51,54)(H4,41,42,45)/t31-,32-,33-,34+/m0/s1

Standard InChI Key:  KYHILABVVZODQF-GZXHTMMISA-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: 767.94

Molecular Weight (Monoisotopic): 767.4231

AlogP: 1.59

#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: 11.82

CX Basic pKa: 11.57

CX LogP: 0.62

CX LogD: -1.34

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: 0.42

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