NVS-MLLT-1

ID: ALA4800073

Chembl Id: CHEMBL4800073

PubChem CID: 155925910

Max Phase: Preclinical

Molecular Formula: C23H23N5O

Molecular Weight: 385.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4cnccc4c3)ccc2[nH]1

Standard InChI:  InChI=1S/C23H23N5O/c1-15-3-2-10-28(15)14-22-26-20-7-6-19(12-21(20)27-22)25-23(29)17-4-5-18-13-24-9-8-16(18)11-17/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,25,29)(H,26,27)/t15-/m0/s1

Standard InChI Key:  ZRTFTZCKJUNZIU-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4800073

   ---

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: 385.47

Molecular Weight (Monoisotopic): 385.1903

AlogP: 4.35

#Rotatable Bonds: 4

Polar Surface Area: 73.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.50

CX Basic pKa: 7.57

CX LogP: 2.96

CX LogD: 2.56

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.80

References

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

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

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

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

5. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(2):

• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library