ID: ALA3681857

Max Phase: Preclinical

Molecular Formula: C8H20N4O

Molecular Weight: 188.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCNC(=N)NCCCCN

Standard InChI:  InChI=1S/C8H20N4O/c1-13-7-6-12-8(10)11-5-3-2-4-9/h2-7,9H2,1H3,(H3,10,11,12)

Standard InChI Key:  SJQJFADASWPDIQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 188.27

Molecular Weight (Monoisotopic): 188.1637

AlogP: -0.51

#Rotatable Bonds: 7

Polar Surface Area: 83.16

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.55

CX LogP: -0.95

CX LogD: -5.67

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.25

Np Likeness Score: -0.16

References

1.  (2014)  Inhibitors of dimethylarginine dimethylaminohydrolase, 

2. 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(2):

• Scientific Literature
• BindingDB Database