ID: ALA4094780

Max Phase: Preclinical

Molecular Formula: C39H51N15O6

Molecular Weight: 825.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1c[nH]nn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C39H51N15O6/c1-23(47-37(58)33(16-25-18-44-30-12-6-5-11-28(25)30)49-36(57)29(41)17-26-19-43-22-45-26)35(56)52-54(21-27-20-46-53-51-27)39(60)50-32(15-24-9-3-2-4-10-24)38(59)48-31(34(42)55)13-7-8-14-40/h2-6,9-12,18-20,22-23,29,31-33,44H,7-8,13-17,21,40-41H2,1H3,(H2,42,55)(H,43,45)(H,47,58)(H,48,59)(H,49,57)(H,50,60)(H,52,56)(H,46,51,53)/t23-,29-,31-,32+,33+/m0/s1

Standard InChI Key:  UUTYKMNKIXJGEL-FEWVAFNBSA-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: 825.94

Molecular Weight (Monoisotopic): 825.4147

AlogP: -0.94

#Rotatable Bonds: 21

Polar Surface Area: 329.91

Molecular Species: BASE

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.76

CX Basic pKa: 9.93

CX LogP: -3.54

CX LogD: -5.05

Aromatic Rings: 5

Heavy Atoms: 60

QED Weighted: 0.03

Np Likeness Score: -0.20

References

1. Chignen Possi K, Mulumba M, Omri S, Garcia-Ramos Y, Tahiri H, Chemtob S, Ong H, Lubell WD..  (2017)  Influences of Histidine-1 and Azaphenylalanine-4 on the Affinity, Anti-inflammatory, and Antiangiogenic Activities of Azapeptide Cluster of Differentiation 36 Receptor Modulators.,  60  (22): [PMID:29028172] [10.1021/acs.jmedchem.7b01209]

Source

Source(1):

• Scientific Literature