(S)-2-amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)((1-(2-chlorobenzyl)azetidin-3-yl)methyl)amino)butanoic acid

ID: ALA4635991

Chembl Id: CHEMBL4635991

PubChem CID: 156013651

Max Phase: Preclinical

Molecular Formula: C25H33ClN8O5

Molecular Weight: 561.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3ccccc3Cl)C2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C25H33ClN8O5/c26-16-4-2-1-3-15(16)10-33-8-14(9-33)7-32(6-5-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-4,12-14,17-18,20-21,24,35-36H,5-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1

Standard InChI Key:  UWACKSCSSLOEGH-XCPBYIKRSA-N

Alternative Forms

1. Parent:

   

   ALA4635991

   ---

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

Calculated Properties

Molecular Weight: 561.04

Molecular Weight (Monoisotopic): 560.2262

AlogP: -0.08

#Rotatable Bonds: 11

Polar Surface Area: 189.11

Molecular Species: ZWITTERION

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.71

CX Basic pKa: 9.19

CX LogP: -2.65

CX LogD: -2.83

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.10

References

1. Chern TR, Liu L, Petrunak E, Stuckey JA, Wang M, Bernard D, Zhou H, Lee S, Dou Y, Wang S..  (2020)  Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.,  11  (6): [PMID:32551023] [10.1021/acsmedchemlett.0c00229]

Source

Source(1):

• Scientific Literature