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

ID: ALA4645555

Chembl Id: CHEMBL4645555

PubChem CID: 156019821

Max Phase: Preclinical

Molecular Formula: C26H42N8O5

Molecular Weight: 546.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(CCCC3CCCC3)C2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C26H42N8O5/c27-18(26(37)38)7-9-33(12-17-10-32(11-17)8-3-6-16-4-1-2-5-16)13-19-21(35)22(36)25(39-19)34-15-31-20-23(28)29-14-30-24(20)34/h14-19,21-22,25,35-36H,1-13,27H2,(H,37,38)(H2,28,29,30)/t18-,19+,21+,22+,25+/m0/s1

Standard InChI Key:  HWBBSTOZNJTCST-ZFHKKGHBSA-N

Alternative Forms

1. Parent:

   

   ALA4645555

   ---

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: 546.67

Molecular Weight (Monoisotopic): 546.3278

AlogP: 0.03

#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: -3.70

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: 0.35

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