ID: ALA2348606

Max Phase: Preclinical

Molecular Formula: C25H34N2O5

Molecular Weight: 442.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)(C)C(=O)C(=O)N1C2CCC[C@H]1C(=O)N1CCc3cc(OC)cc(OC)c3[C@]21C

Standard InChI:  InChI=1S/C25H34N2O5/c1-7-24(2,3)21(28)23(30)27-17-9-8-10-19(27)25(4)20-15(11-12-26(25)22(17)29)13-16(31-5)14-18(20)32-6/h13-14,17,19H,7-12H2,1-6H3/t17-,19?,25-/m0/s1

Standard InChI Key:  NMMHNYGLFGMMEP-YDBVHHAVSA-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: 442.56

Molecular Weight (Monoisotopic): 442.2468

AlogP: 3.07

#Rotatable Bonds: 5

Polar Surface Area: 76.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: 0.46

References

1. Wang Y, Kirschner A, Fabian AK, Gopalakrishnan R, Kress C, Hoogeland B, Koch U, Kozany C, Bracher A, Hausch F..  (2013)  Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control.,  56  (10): [PMID:23647266] [10.1021/jm400087k]

Source

Source(1):

• Scientific Literature