ID: ALA379627

Max Phase: Preclinical

Molecular Formula: C38H49N11O5

Molecular Weight: 739.88

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

Standard InChI:  InChI=1S/C38H49N11O5/c39-38(40)43-17-9-14-29-35(52)49-31(19-25-21-44-28-13-7-6-12-27(25)28)34(51)42-16-8-2-5-15-33(50)46-32(20-26-22-41-23-45-26)37(54)48-30(36(53)47-29)18-24-10-3-1-4-11-24/h1,3-4,6-7,10-13,21-23,29-32,44H,2,5,8-9,14-20H2,(H,41,45)(H,42,51)(H,46,50)(H,47,53)(H,48,54)(H,49,52)(H4,39,40,43)/t29-,30+,31-,32+/m0/s1

Standard InChI Key:  NKDXCOMNRCSRHU-MLMSKLGMSA-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: 739.88

Molecular Weight (Monoisotopic): 739.3918

AlogP: 0.81

#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: 11.81

CX Basic pKa: 11.56

CX LogP: -0.26

CX LogD: -2.23

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.06

Np Likeness Score: 0.44

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