ID: ALA375775

Max Phase: Preclinical

Molecular Formula: C38H43N7O4

Molecular Weight: 661.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1

Standard InChI:  InChI=1S/C38H43N7O4/c39-38(40)42-17-16-41-36(47)34-21-31(49-24-26-14-15-27-10-4-5-11-28(27)18-26)23-45(34)37(48)33(19-25-8-2-1-3-9-25)44-35(46)32-20-29-12-6-7-13-30(29)22-43-32/h1-15,18,31-34,43H,16-17,19-24H2,(H,41,47)(H,44,46)(H4,39,40,42)/t31-,32+,33-,34-/m1/s1

Standard InChI Key:  XJNKMZCGJSOFTK-KMKAFXEASA-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: 661.81

Molecular Weight (Monoisotopic): 661.3377

AlogP: 2.37

#Rotatable Bonds: 12

Polar Surface Area: 161.67

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.45

CX Basic pKa: 11.45

CX LogP: 2.40

CX LogD: -0.04

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.08

Np Likeness Score: -0.03

References

1. Tian X, Field TB, Switzer AG, Mazur AW, Ebetino FH, Wos JA, Berberich SM, Jayasinghe LR, Obringer CM, Dowty ME, Pinney BB, Farmer JA, Crossdoersen D, Sheldon RJ..  (2006)  Design, synthesis, and evaluation of proline and pyrrolidine based melanocortin receptor agonists. A conformationally restricted dipeptide mimic approach.,  49  (15): [PMID:16854081] [10.1021/jm060384p]

Source

Source(1):

• Scientific Literature