ID: ALA210399

Max Phase: Preclinical

Molecular Formula: C37H47N11O5

Molecular Weight: 725.86

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

Standard InChI:  InChI=1S/C37H47N11O5/c38-37(39)42-16-8-13-28-34(51)48-30(18-24-20-43-27-12-5-4-11-26(24)27)33(50)41-15-7-6-14-32(49)45-31(19-25-21-40-22-44-25)36(53)47-29(35(52)46-28)17-23-9-2-1-3-10-23/h1-5,9-12,20-22,28-31,43H,6-8,13-19H2,(H,40,44)(H,41,50)(H,45,49)(H,46,52)(H,47,53)(H,48,51)(H4,38,39,42)/t28-,29+,30-,31+/m0/s1

Standard InChI Key:  UGZCETYTNPGFGN-XFBWMNOSSA-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: 725.86

Molecular Weight (Monoisotopic): 725.3762

AlogP: 0.42

#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: 10.59

CX Basic pKa: 11.99

CX LogP: -0.79

CX LogD: -2.64

Aromatic Rings: 4

Heavy Atoms: 53

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