ID: ALA211975

Max Phase: Preclinical

Molecular Formula: C31H39N7O3

Molecular Weight: 557.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccccc2)[C@@H](CCCN=C(N)N)C1=O

Standard InChI:  InChI=1S/C31H39N7O3/c1-35-28(39)27(20-22-13-14-23-10-5-6-11-24(23)18-22)38-17-16-37(26(30(38)41)12-7-15-36-31(33)34)29(40)25(32)19-21-8-3-2-4-9-21/h2-6,8-11,13-14,18,25-27H,7,12,15-17,19-20,32H2,1H3,(H,35,39)(H4,33,34,36)/t25-,26+,27+/m1/s1

Standard InChI Key:  KFZNXVCUWNNJMQ-PVHODMMVSA-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: 557.70

Molecular Weight (Monoisotopic): 557.3114

AlogP: 1.16

#Rotatable Bonds: 11

Polar Surface Area: 160.14

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.85

CX LogP: 1.38

CX LogD: -1.46

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: 0.23

References

1. Tian X, Mishra RK, Switzer AG, Hu XE, Kim N, Mazur AW, Ebetino FH, Wos JA, Crossdoersen D, Pinney BB, Farmer JA, Sheldon RJ..  (2006)  Design and synthesis of potent and selective 1,3,4-trisubstituted-2-oxopiperazine based melanocortin-4 receptor agonists.,  16  (17): [PMID:16766182] [10.1016/j.bmcl.2006.05.087]

Source

Source(1):

• Scientific Literature