ID: ALA5171017

Max Phase: Preclinical

Molecular Formula: C28H28F3N5O

Molecular Weight: 507.56

Representations

Canonical SMILES:  Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5ccccc5C(F)(F)F)CC4)cnn3c2C)cc1

Standard InChI:  InChI=1S/C28H28F3N5O/c1-18-8-10-21(11-9-18)16-22-19(2)33-26-23(17-32-36(26)20(22)3)27(37)35-14-12-34(13-15-35)25-7-5-4-6-24(25)28(29,30)31/h4-11,17H,12-16H2,1-3H3

Standard InChI Key:  UFKOEHODOAKUAZ-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: 507.56

Molecular Weight (Monoisotopic): 507.2246

AlogP: 5.23

#Rotatable Bonds: 4

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.62

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.79

References

1. Zhang G, Wang F, Li S, Cheng KW, Zhu Y, Huo R, Abdukirim E, Kang G, Chou TF..  (2022)  Discovery of small-molecule inhibitors of RUVBL1/2 ATPase.,  62  [PMID:35364523] [10.1016/j.bmc.2022.116726]

Source

Source(1):

• Scientific Literature