ID: ALA2348605

Max Phase: Preclinical

Molecular Formula: C28H38N2O5

Molecular Weight: 482.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)[C@]1(C)CCCC[C@H]1C

Standard InChI:  InChI=1S/C28H38N2O5/c1-17-9-6-7-13-27(17,2)24(31)26(33)30-20-10-8-11-22(30)28(3)23-18(12-14-29(28)25(20)32)15-19(34-4)16-21(23)35-5/h15-17,20,22H,6-14H2,1-5H3/t17-,20+,22?,27-,28+/m1/s1

Standard InChI Key:  ZMDXZEQLAYWSOX-QVUQUNFQSA-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: 482.62

Molecular Weight (Monoisotopic): 482.2781

AlogP: 3.85

#Rotatable Bonds: 4

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: 4.52

CX LogD: 4.52

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.61

Np Likeness Score: 0.78

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