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

ID: ALA4632716

Chembl Id: CHEMBL4632716

PubChem CID: 156010951

Max Phase: Preclinical

Molecular Formula: C27H38N8O5

Molecular Weight: 554.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(CCCc3ccccc3)C2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H38N8O5/c28-19(27(38)39)8-10-34(13-18-11-33(12-18)9-4-7-17-5-2-1-3-6-17)14-20-22(36)23(37)26(40-20)35-16-32-21-24(29)30-15-31-25(21)35/h1-3,5-6,15-16,18-20,22-23,26,36-37H,4,7-14,28H2,(H,38,39)(H2,29,30,31)/t19-,20+,22+,23+,26+/m0/s1

Standard InChI Key:  WNZPPUDGOCDFHQ-CIPJCTFPSA-N

Alternative Forms

1. Parent:

   

   ALA4632716

   ---

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: 554.65

Molecular Weight (Monoisotopic): 554.2965

AlogP: -0.30

#Rotatable Bonds: 13

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: 2.71

CX Basic pKa: 9.19

CX LogP: -2.70

CX LogD: -3.65

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: 0.20

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