ID: ALA4634697

Max Phase: Preclinical

Molecular Formula: C30H26F6N2O3

Molecular Weight: 576.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O

Standard InChI:  InChI=1S/C30H26F6N2O3/c1-37(18-20-15-21(29(31,32)33)17-22(16-20)30(34,35)36)27(39)25-26(41-14-8-11-19-9-4-3-5-10-19)23-12-6-7-13-24(23)38(2)28(25)40/h3-7,9-10,12-13,15-17H,8,11,14,18H2,1-2H3

Standard InChI Key:  VPMOCXZKPWNEBO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 576.54

Molecular Weight (Monoisotopic): 576.1848

AlogP: 6.86

#Rotatable Bonds: 8

Polar Surface Area: 51.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -0.86

References

1. Yukawa T, Nakahata T, Okamoto R, Ishichi Y, Miyamoto Y, Nishimura S, Oikawa T, Kubo K, Adachi R, Satomi Y, Nakakariya M, Amano N, Kamaura M, Matsunaga N..  (2020)  Discovery of 1,8-naphthyridin-2-one derivative as a potent and selective sphingomyelin synthase 2 inhibitor.,  28  (7): [PMID:32088125] [10.1016/j.bmc.2020.115376]

Source

Source(1):

• Scientific Literature