ID: ALA4073345

Max Phase: Preclinical

Molecular Formula: C31H37N2O8P

Molecular Weight: 596.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN1CC[C@]23c4c5ccc(OP(=O)(COC)N[C@@H](C)C(=O)OCc6ccccc6)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5

Standard InChI:  InChI=1S/C31H37N2O8P/c1-4-15-33-16-14-30-26-22-10-11-24(27(26)40-28(30)23(34)12-13-31(30,36)25(33)17-22)41-42(37,19-38-3)32-20(2)29(35)39-18-21-8-6-5-7-9-21/h4-11,20,25,28,36H,1,12-19H2,2-3H3,(H,32,37)/t20-,25+,28-,30-,31+,42?/m0/s1

Standard InChI Key:  ZUAKSJPUIAZDRE-ZXDPHNAKSA-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: 596.62

Molecular Weight (Monoisotopic): 596.2288

AlogP: 3.49

#Rotatable Bonds: 11

Polar Surface Area: 123.63

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.35

CX Basic pKa: 7.76

CX LogP: 2.83

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: 0.89

References

1. Wei Y, Qiu G, Lei B, Qin L, Chu H, Lu Y, Zhu G, Gao Q, Huang Q, Qian G, Liao P, Luo X, Zhang X, Zhang C, Li Y, Zheng S, Yu Y, Tang P, Ni J, Yan P, Zhou Y, Li P, Huang X, Gong A, Liu J..  (2017)  Oral Delivery of Propofol with Methoxymethylphosphonic Acid as the Delivery Vehicle.,  60  (20): [PMID:28968087] [10.1021/acs.jmedchem.7b01133]

Source

Source(1):

• Scientific Literature