3,5-diamino-N-carbamimidoyl-6-(pyrimidin-5-yl)pyrazine-2-carboxamide

ID: ALA4451872

Chembl Id: CHEMBL4451872

PubChem CID: 155522078

Max Phase: Preclinical

Molecular Formula: C10H11N9O

Molecular Weight: 273.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NC(=O)c1nc(-c2cncnc2)c(N)nc1N

Standard InChI:  InChI=1S/C10H11N9O/c11-7-5(4-1-15-3-16-2-4)17-6(8(12)18-7)9(20)19-10(13)14/h1-3H,(H4,11,12,18)(H4,13,14,19,20)

Standard InChI Key:  QSQJKXWUHWCZNC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4451872

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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: 273.26

Molecular Weight (Monoisotopic): 273.1087

AlogP: -1.28

#Rotatable Bonds: 2

Polar Surface Area: 182.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.82

CX Basic pKa: 6.74

CX LogP: -1.21

CX LogD: -1.30

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.33

Np Likeness Score: -0.41

References

1. Buckley BJ, Majed H, Aboelela A, Minaei E, Jiang L, Fildes K, Cheung CY, Johnson D, Bachovchin D, Cook GM, Huang M, Ranson M, Kelso MJ..  (2019)  6-Substituted amiloride derivatives as inhibitors of the urokinase-type plasminogen activator for use in metastatic disease.,  29  (24): [PMID:31679971] [10.1016/j.bmcl.2019.126753]

2. Buckley BJ,Aboelela A,Majed H,Bujaroski RS,White KL,Powell AK,Wang W,Katneni K,Saunders J,Shackleford DM,Charman SA,Cook GM,Kelso MJ,Ranson M.  (2021)  Systematic evaluation of structure-property relationships and pharmacokinetics in 6-(hetero)aryl-substituted matched pair analogs of amiloride and 5-(N,N-hexamethylene)amiloride.,  37  [PMID:33799173] [10.1016/j.bmc.2021.116116]

Source

Source(1):

• Scientific Literature