ID: ALA4849731

Max Phase: Preclinical

Molecular Formula: C24H27N3O4

Molecular Weight: 421.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(Oc2cccc(CN3CCC(n4cc(C)c(=O)[nH]c4=O)CC3)c2)c1

Standard InChI:  InChI=1S/C24H27N3O4/c1-17-15-27(24(29)25-23(17)28)19-9-11-26(12-10-19)16-18-5-3-7-21(13-18)31-22-8-4-6-20(14-22)30-2/h3-8,13-15,19H,9-12,16H2,1-2H3,(H,25,28,29)

Standard InChI Key:  OMHBKMYSXGDQEQ-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: 421.50

Molecular Weight (Monoisotopic): 421.2002

AlogP: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 76.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.32

CX Basic pKa: 8.02

CX LogP: 2.86

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -0.84

References

1. Song L, Merceron R, Hulpia F, Lucía A, Gracia B, Jian Y, Risseeuw MDP, Verstraelen T, Cos P, Aínsa JA, Boshoff HI, Munier-Lehmann H, Savvides SN, Van Calenbergh S..  (2021)  Structure-aided optimization of non-nucleoside M. tuberculosis thymidylate kinase inhibitors.,  225  [PMID:34450493] [10.1016/j.ejmech.2021.113784]

Source

Source(1):

• Scientific Literature