ID: ALA3907289

Max Phase: Preclinical

Molecular Formula: C21H24ClFN4O3

Molecular Weight: 434.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(N)c(F)c(C)c2Cl)c1

Standard InChI:  InChI=1S/C21H24ClFN4O3/c1-12-18(22)14(11-15(24)19(12)23)20(28)25-16-10-13(21(29)30-3)4-5-17(16)27-8-6-26(2)7-9-27/h4-5,10-11H,6-9,24H2,1-3H3,(H,25,28)

Standard InChI Key:  PLRPRYDOPJNKDZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 434.90

Molecular Weight (Monoisotopic): 434.1521

AlogP: 3.16

#Rotatable Bonds: 4

Polar Surface Area: 87.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.44

CX LogP: 3.46

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.37

References

1. Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK..  (2016)  Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction.,  24  (22): [PMID:27720555] [10.1016/j.bmc.2016.09.073]

Source

Source(1):

• Scientific Literature