ID: ALA4445918

Max Phase: Preclinical

Molecular Formula: C8H20N4O2

Molecular Weight: 204.27

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCN/C(=N/O)NCCCCN

Standard InChI:  InChI=1S/C8H20N4O2/c1-14-7-6-11-8(12-13)10-5-3-2-4-9/h13H,2-7,9H2,1H3,(H2,10,11,12)

Standard InChI Key:  VKMJFTKKOMFTTE-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: 204.27

Molecular Weight (Monoisotopic): 204.1586

AlogP: -0.70

#Rotatable Bonds: 7

Polar Surface Area: 91.90

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa: 9.91

CX LogP: -0.95

CX LogD: -3.83

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.14

Np Likeness Score: -0.56

References

1. Lunk I, Litty FA, Hennig S, Vetter IR, Kotthaus J, Altmann KS, Ott G, Havemeyer A, Carrillo García C, Clement B, Schade D..  (2020)  Discovery of N-(4-Aminobutyl)-N'-(2-methoxyethyl)guanidine as the First Selective, Nonamino Acid, Catalytic Site Inhibitor of Human Dimethylarginine Dimethylaminohydrolase-1 (hDDAH-1).,  63  (1): [PMID:31841335] [10.1021/acs.jmedchem.9b01230]

Source

Source(1):

• Scientific Literature