ID: ALA1085767

Max Phase: Preclinical

Molecular Formula: C27H23N5O4

Molecular Weight: 481.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc2c(=O)cc(-c3nnn[nH]3)oc2c1)c1ccc(OCCCCc2ccccc2)cc1

Standard InChI:  InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)

Standard InChI Key:  UAJUXJSXCLUTNU-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 481.51

Molecular Weight (Monoisotopic): 481.1750

AlogP: 4.63

#Rotatable Bonds: 9

Polar Surface Area: 123.00

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.73

CX Basic pKa:

CX LogP: 4.44

CX LogD: 2.83

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.99

References

1. Zhang G, Li S, Cheng KW, Chou TF..  (2021)  AAA ATPases as therapeutic targets: Structure, functions, and small-molecule inhibitors.,  219  [PMID:33873056] [10.1016/j.ejmech.2021.113446]

2. 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