ID: ALA5283778

Max Phase: Preclinical

Molecular Formula: C27H32N4O4

Molecular Weight: 476.58

Representations

Canonical SMILES:  CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCO)c(COc3ccc4ccccc4c3)nc21

Standard InChI:  InChI=1S/C27H32N4O4/c1-18(2)16-31-25-24(26(33)30(3)27(31)34)28-22(11-5-4-8-14-32)23(29-25)17-35-21-13-12-19-9-6-7-10-20(19)15-21/h6-7,9-10,12-13,15,18,32H,4-5,8,11,14,16-17H2,1-3H3

Standard InChI Key:  FVJLJTASWKFQCP-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: 476.58

Molecular Weight (Monoisotopic): 476.2424

AlogP: 3.58

#Rotatable Bonds: 10

Polar Surface Area: 99.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.57

References

1. Puri S, Juvale K..  (2020)  Monocarboxylate transporter 1 and 4 inhibitors as potential therapeutics for treating solid tumours: A review with structure-activity relationship insights.,  199  [PMID:32388280] [10.1016/j.ejmech.2020.112393]

Source

Source(1):

• Scientific Literature