ID: ALA1083675

Max Phase: Preclinical

Molecular Formula: C31H37N3O4

Molecular Weight: 515.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](CNc1ccc(OCC(=O)O)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1

Standard InChI:  InChI=1S/C31H37N3O4/c1-2-25(21-32-26-14-16-28(17-15-26)38-22-29(35)36)33-30(37)31(18-7-4-8-19-31)34-27-13-9-12-24(20-27)23-10-5-3-6-11-23/h3,5-6,9-17,20,25,32,34H,2,4,7-8,18-19,21-22H2,1H3,(H,33,37)(H,35,36)/t25-/m0/s1

Standard InChI Key:  BQGSBVIAYOMDCR-VWLOTQADSA-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: 515.65

Molecular Weight (Monoisotopic): 515.2784

AlogP: 5.94

#Rotatable Bonds: 12

Polar Surface Area: 99.69

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.69

CX Basic pKa: 5.64

CX LogP: 3.90

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.66

References

1. Allen JG, Fotsch C, Babij P..  (2010)  Emerging targets in osteoporosis disease modification.,  53  (11): [PMID:20218623] [10.1021/jm9018756]

Source

Source(1):

• Scientific Literature