(S)-2-Methyl-4-(4-methylpiperazin-1-yl)-6-((2-(3-methylpyridin-2-yl)pyrrolidin-1-yl)methyl)pyrimidine

ID: ALA4799439

Chembl Id: CHEMBL4799439

PubChem CID: 138501464

Max Phase: Preclinical

Molecular Formula: C21H30N6

Molecular Weight: 366.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCN(C)CC2)n1

Standard InChI:  InChI=1S/C21H30N6/c1-16-6-4-8-22-21(16)19-7-5-9-27(19)15-18-14-20(24-17(2)23-18)26-12-10-25(3)11-13-26/h4,6,8,14,19H,5,7,9-13,15H2,1-3H3/t19-/m0/s1

Standard InChI Key:  SJRFKTBEMQHUCF-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4799439

   ---

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: 2.58

#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: 7.67

CX LogP: 3.00

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.83

Np Likeness Score: -1.60

References

1. 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