ID: ALA5180370

Max Phase: Preclinical

Molecular Formula: C26H29N5O3

Molecular Weight: 459.55

Representations

Canonical SMILES:  CCn1c2ccccc2c2cc(NC(=O)NCCN3CCN(C(=O)c4ccco4)CC3)ccc21

Standard InChI:  InChI=1S/C26H29N5O3/c1-2-31-22-7-4-3-6-20(22)21-18-19(9-10-23(21)31)28-26(33)27-11-12-29-13-15-30(16-14-29)25(32)24-8-5-17-34-24/h3-10,17-18H,2,11-16H2,1H3,(H2,27,28,33)

Standard InChI Key:  KQESSWJHRKEURD-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: 459.55

Molecular Weight (Monoisotopic): 459.2270

AlogP: 3.99

#Rotatable Bonds: 6

Polar Surface Area: 82.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.32

CX Basic pKa: 5.73

CX LogP: 2.81

CX LogD: 2.80

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.96

References

1. Wang G, Sun S, Guo H..  (2022)  Current status of carbazole hybrids as anticancer agents.,  229  [PMID:34838335] [10.1016/j.ejmech.2021.113999]

Source

Source(1):

• Scientific Literature