ID: ALA4546029

Max Phase: Preclinical

Molecular Formula: C14H13N7OS

Molecular Weight: 327.37

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NC(=O)c1nc(-c2cc3ccccc3s2)c(N)nc1N

Standard InChI:  InChI=1S/C14H13N7OS/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)

Standard InChI Key:  DDWYBPXXCSQASZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 327.37

Molecular Weight (Monoisotopic): 327.0902

AlogP: 1.15

#Rotatable Bonds: 2

Polar Surface Area: 156.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.81

CX Basic pKa: 6.26

CX LogP: 1.59

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: -0.64

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