ID: ALA5266354

Max Phase: Preclinical

Molecular Formula: C29H27F3N4O3

Molecular Weight: 536.55

Representations

Canonical SMILES:  CNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)c2C)c1

Standard InChI:  InChI=1S/C29H27F3N4O3/c1-18-26(19(2)36(35-18)16-21-5-4-6-23(15-21)27(37)33-3)34-28(38)22-9-7-20(8-10-22)17-39-25-13-11-24(12-14-25)29(30,31)32/h4-15H,16-17H2,1-3H3,(H,33,37)(H,34,38)

Standard InChI Key:  GWKVWNMUEAMUIO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 536.55

Molecular Weight (Monoisotopic): 536.2035

AlogP: 5.76

#Rotatable Bonds: 8

Polar Surface Area: 85.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.76

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.72

References

1. Ai T, Willett R, Williams J, Ding R, Wilson DJ, Xie J, Kim DH, Puertollano R, Chen L..  (2017)  N-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)benzamides: Antiproliferative Activity and Effects on mTORC1 and Autophagy.,  8  (1): [PMID:28105281] [10.1021/acsmedchemlett.6b00392]

Source

Source(1):

• Scientific Literature