ID: ALA3734863

Max Phase: Preclinical

Molecular Formula: C35H48N2O4

Molecular Weight: 560.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C35H48N2O4/c1-21(8-13-32(39)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30)27-11-12-28-26-10-9-23-19-24(38)14-16-34(23,2)29(26)15-17-35(27,28)3/h4-7,9,20-21,24,26-29,31,36,38H,8,10-19H2,1-3H3,(H,37,39)(H,40,41)/t21-,24+,26+,27-,28+,29+,31+,34+,35-/m1/s1

Standard InChI Key:  KHFTUYLQBLIIEQ-ZSSZZUKFSA-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: 560.78

Molecular Weight (Monoisotopic): 560.3614

AlogP: 6.64

#Rotatable Bonds: 8

Polar Surface Area: 102.42

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 5.84

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: 1.61

References

1. Castelli R, Tognolini M, Vacondio F, Incerti M, Pala D, Callegari D, Bertoni S, Giorgio C, Hassan-Mohamed I, Zanotti I, Bugatti A, Rusnati M, Festuccia C, Rivara S, Barocelli E, Mor M, Lodola A..  (2015)  Δ(5)-Cholenoyl-amino acids as selective and orally available antagonists of the Eph-ephrin system.,  103  [PMID:26363867] [10.1016/j.ejmech.2015.08.048]

Source

Source(1):

• Scientific Literature