ID: ALA5284443

Max Phase: Preclinical

Molecular Formula: C27H29N3O2S

Molecular Weight: 459.62

Representations

Canonical SMILES:  CCn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C27H29N3O2S/c1-2-30-25(32)23-24(29-26(30)33-18-22(31)28-20-12-5-3-6-13-20)21-14-8-7-11-19(21)17-27(23)15-9-4-10-16-27/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3,(H,28,31)

Standard InChI Key:  VWLGMJLMAOUICS-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: 459.62

Molecular Weight (Monoisotopic): 459.1980

AlogP: 5.42

#Rotatable Bonds: 5

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.64

CX Basic pKa:

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.54

References

1. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source

Source(1):

• Scientific Literature