ID: ALA264120

Max Phase: Preclinical

Molecular Formula: C40H54N10O4

Molecular Weight: 738.94

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C40H54N10O4/c41-40(42)44-19-11-16-33-38(53)50-34(21-28-23-45-32-15-10-9-14-31(28)32)36(51)17-7-2-1-3-8-18-37(52)48-30(22-29-24-43-26-47-29)25-46-35(39(54)49-33)20-27-12-5-4-6-13-27/h4-6,9-10,12-15,23-24,26,30,33-35,45-46H,1-3,7-8,11,16-22,25H2,(H,43,47)(H,48,52)(H,49,54)(H,50,53)(H4,41,42,44)/t30-,33-,34-,35-/m0/s1

Standard InChI Key:  VFJZBZLGBBBPQI-RONNFESSSA-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: 738.94

Molecular Weight (Monoisotopic): 738.4330

AlogP: 2.91

#Rotatable Bonds: 10

Polar Surface Area: 222.77

Molecular Species: BASE

HBA: 7

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.34

CX Basic pKa: 13.41

CX LogP: 2.54

CX LogD: -0.01

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: 0.34

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