ID: ALA4172856

Max Phase: Preclinical

Molecular Formula: C34H37F6N3O5

Molecular Weight: 681.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2ccccc2n(C)c1=O

Standard InChI:  InChI=1S/C34H37F6N3O5/c1-32(12-13-32)48-31(46)43-14-10-21(11-15-43)7-6-16-47-28-25-8-4-5-9-26(25)42(3)30(45)27(28)29(44)41(2)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h4-5,8-9,17-19,21H,6-7,10-16,20H2,1-3H3

Standard InChI Key:  JDQOICVJUDEXEQ-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: 681.67

Molecular Weight (Monoisotopic): 681.2637

AlogP: 7.41

#Rotatable Bonds: 9

Polar Surface Area: 81.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: -0.53

References

1. Adachi R, Ogawa K, Matsumoto SI, Satou T, Tanaka Y, Sakamoto J, Nakahata T, Okamoto R, Kamaura M, Kawamoto T..  (2017)  Discovery and characterization of selective human sphingomyelin synthase 2 inhibitors.,  136  [PMID:28505533] [10.1016/j.ejmech.2017.04.067]

Source

Source(1):

• Scientific Literature