ID: ALA3822596

Max Phase: Preclinical

Molecular Formula: C25H26ClFN4O

Molecular Weight: 452.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(F)ccc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C25H26ClFN4O/c1-16-21(27)9-8-20(24(16)26)25(32)29-22-15-18(17-3-6-19(28)7-4-17)5-10-23(22)31-13-11-30(2)12-14-31/h3-10,15H,11-14,28H2,1-2H3,(H,29,32)

Standard InChI Key:  BTGNRDWCEWBDNG-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: 452.96

Molecular Weight (Monoisotopic): 452.1779

AlogP: 5.04

#Rotatable Bonds: 4

Polar Surface Area: 61.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.62

CX LogP: 5.10

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.43

References

1. Li DD, Chen WL, Xu XL, Jiang F, Wang L, Xie YY, Zhang XJ, Guo XK, You QD, Sun HP..  (2016)  Structure-based design and synthesis of small molecular inhibitors disturbing the interaction of MLL1-WDR5.,  118  [PMID:27116709] [10.1016/j.ejmech.2016.04.032]

2. Li DD, Chen WL, Wang ZH, Xie YY, Xu XL, Jiang ZY, Zhang XJ, You QD, Guo XK..  (2016)  High-affinity small molecular blockers of mixed lineage leukemia 1 (MLL1)-WDR5 interaction inhibit MLL1 complex H3K4 methyltransferase activity.,  124  [PMID:27598236] [10.1016/j.ejmech.2016.08.036]

Source

Source(1):

• Scientific Literature