ID: ALA4795824

Max Phase: Preclinical

Molecular Formula: C30H30N4O3

Molecular Weight: 494.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC1)O2

Standard InChI:  InChI=1S/C30H30N4O3/c1-29(2,3)34-19-26-27(32-34)25(35)18-30(37-26)13-15-33(16-14-30)28(36)22-17-24(20-9-5-4-6-10-20)31-23-12-8-7-11-21(22)23/h4-12,17,19H,13-16,18H2,1-3H3

Standard InChI Key:  HOSHITCQLOVXMK-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: 494.60

Molecular Weight (Monoisotopic): 494.2318

AlogP: 5.49

#Rotatable Bonds: 2

Polar Surface Area: 77.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.15

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.11

References

1. Huang T,Wu X,Yan S,Liu T,Yin X.  (2021)  Synthesis and in vitro evaluation of novel spiroketopyrazoles as acetyl-CoA carboxylase inhibitors and potential antitumor agents.,  212  [PMID:33276990] [10.1016/j.ejmech.2020.113036]

Source

Source(1):

• Scientific Literature