(S)-N-Methyl-N-((2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl)methyl)-5,6,7,8-tetrahydroquinolin-8-amine

ID: ALA4751485

Chembl Id: CHEMBL4751485

PubChem CID: 138501621

Max Phase: Preclinical

Molecular Formula: C21H30N6

Molecular Weight: 366.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1

Standard InChI:  InChI=1S/C21H30N6/c1-16-23-18(14-20(24-16)27-12-10-25(2)11-13-27)15-26(3)19-8-4-6-17-7-5-9-22-21(17)19/h5,7,9,14,19H,4,6,8,10-13,15H2,1-3H3/t19-/m0/s1

Standard InChI Key:  JBMFUTZFKCPWOQ-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4751485

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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: 366.51

Molecular Weight (Monoisotopic): 366.2532

AlogP: 2.44

#Rotatable Bonds: 4

Polar Surface Area: 48.39

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.55

CX LogP: 3.00

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.83

Np Likeness Score: -1.57

References

1. Zhu,F.; Wang,Y.; Du,Q.; Ge,W.; Li,Z.; Wang,X.; Fu,C.; Luo,L.; Tian,S.; Ma,H.; Zheng,J.; Zhang,Y.; Sun,X.; He,S.; Zhang,X..  (2020)  Structural optimization of aminopyrimidine-based CXCR4 antagonists.,  187  [PMID:31806538] [10.1016/j.ejmech.2019.111914]

2. Li Z,Wang X,Lin Y,Wang Y,Wu S,Xia K,Xu C,Ma H,Zheng J,Luo L,Zhu F,He S,Zhang X.  (2020)  Design, synthesis, and evaluation of pyrrolidine based CXCR4 antagonists with in vivo anti-tumor metastatic activity.,  205  [PMID:32768738] [10.1016/j.ejmech.2020.112537]

Source

Source(1):

• Scientific Literature