ID: ALA2414248

Max Phase: Preclinical

Molecular Formula: C27H50NO4P

Molecular Weight: 483.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1

Standard InChI:  InChI=1S/C27H50NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31-33(29,30)32-25-23-28(2,3)26-27-21-18-17-19-22-27/h17-19,21-22H,4-16,20,23-26H2,1-3H3

Standard InChI Key:  BANKRNWBGKQIKO-UHFFFAOYSA-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: 483.67

Molecular Weight (Monoisotopic): 483.3477

AlogP: 7.25

#Rotatable Bonds: 22

Polar Surface Area: 58.59

Molecular Species: ACID

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.88

CX Basic pKa:

CX LogP: 3.98

CX LogD: 6.00

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.10

Np Likeness Score: 0.19

References

1. Lukáč M, Mrva M, Garajová M, Mojžišová G, Varinská L, Mojžiš J, Sabol M, Kubincová J, Haragová H, Ondriska F, Devínsky F..  (2013)  Synthesis, self-aggregation and biological properties of alkylphosphocholine and alkylphosphohomocholine derivatives of cetyltrimethylammonium bromide, cetylpyridinium bromide, benzalkonium bromide (C16) and benzethonium chloride.,  66  [PMID:23792315] [10.1016/j.ejmech.2013.05.033]

2. Ravu RR, Chen YL, Jacob MR, Pan X, Agarwal AK, Khan SI, Heitman J, Clark AM, Li XC..  (2013)  Synthesis and antifungal activities of miltefosine analogs.,  23  (17): [PMID:23891181] [10.1016/j.bmcl.2013.06.096]

Source

Source(1):

• Scientific Literature