(S)-N1-((3-chloropyridin-2-yl)(2,2-difluorobenzo[d][1,3]dioxol-4-yl)methyl)-N2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-(methylsulfonyl)benzene-1,2-diamine

ID: ALA4567485

PubChem CID: 145712402

Max Phase: Preclinical

Molecular Formula: C25H21ClF2N6O6S

Molecular Weight: 607.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(OC)n1

Standard InChI:  InChI=1S/C25H21ClF2N6O6S/c1-37-23-32-22(33-24(34-23)38-2)31-17-12-13(41(3,35)36)9-10-16(17)30-19(20-15(26)7-5-11-29-20)14-6-4-8-18-21(14)40-25(27,28)39-18/h4-12,19,30H,1-3H3,(H,31,32,33,34)/t19-/m0/s1

Standard InChI Key:  ZKUCSIBYPOHTCH-IBGZPJMESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4567485

   ---

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: 607.00

Molecular Weight (Monoisotopic): 606.0900

AlogP: 4.61

#Rotatable Bonds: 9

Polar Surface Area: 146.68

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.06

CX Basic pKa: 1.38

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.23

References

1. Stauffer F, Weiss A, Scheufler C, Möbitz H, Ragot C, Beyer KS, Calkins K, Guthy D, Kiffe M, Van Eerdenbrugh B, Tiedt R, Gaul C..  (2019)  New Potent DOT1L Inhibitors for in Vivo Evaluation in Mouse.,  10  (12): [PMID:31857842] [10.1021/acsmedchemlett.9b00452]

Source

Source(1):

• Scientific Literature