(1S,2S)-N1,N1-dimethyl-N2-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine

ID: ALA4570969

Cas Number: 2079885-05-3

PubChem CID: 131698638

Product Number: L611393, Order Now?

Max Phase: Preclinical

Molecular Formula: C21H24N6

Molecular Weight: 360.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nnc2c3ccccc3c(N[C@@H](C)[C@H](c3ccccc3)N(C)C)nn12

Standard InChI:  InChI=1S/C21H24N6/c1-14(19(26(3)4)16-10-6-5-7-11-16)22-20-17-12-8-9-13-18(17)21-24-23-15(2)27(21)25-20/h5-14,19H,1-4H3,(H,22,25)/t14-,19+/m0/s1

Standard InChI Key:  MSFPLTWUFWOKBX-IFXJQAMLSA-N

Molfile:  

 
     RDKit          2D

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   41.2434  -26.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9487  -26.7444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6540  -25.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6584  -26.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.4336  -26.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9083  -25.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.4264  -25.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2441  -25.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9487  -25.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9415  -24.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2305  -23.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5252  -24.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5358  -25.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5361  -26.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8280  -26.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1207  -26.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4126  -26.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1215  -27.5679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4142  -27.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8297  -27.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6904  -27.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8271  -25.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4149  -25.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7076  -25.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9994  -25.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0028  -26.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7107  -26.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  4  1  0
  3  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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  1 14  1  0
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 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 15 22  1  6
 17 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4570969

   L-45

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.47

Molecular Weight (Monoisotopic): 360.2062

AlogP: 3.69

#Rotatable Bonds: 5

Polar Surface Area: 58.35

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.88

CX LogP: 3.09

CX LogD: 1.60

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.95

References

1. Huang L, Li H, Li L, Niu L, Seupel R, Wu C, Cheng W, Chen C, Ding B, Brennan PE, Yang S..  (2019)  Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain.,  62  (9): [PMID:30998845] [10.1021/acs.jmedchem.9b00096]

2. Moustakim M, Clark PG, Trulli L, Fuentes de Arriba AL, Ehebauer MT, Chaikuad A, Murphy EJ, Mendez-Johnson J, Daniels D, Hou CD, Lin YH, Walker JR, Hui R, Yang H, Dorrell L, Rogers CM, Monteiro OP, Fedorov O, Huber KV, Knapp S, Heer J, Dixon DJ, Brennan PE..  (2017)  Discovery of a PCAF Bromodomain Chemical Probe.,  (3): [PMID:27966810] [10.1002/anie.201610816]

3.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

4. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

5. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

6. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

Source

Source(3):

• Scientific Literature
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library