ID: ALA68614

Max Phase: Preclinical

Molecular Formula: C10H14N6O2

Molecular Weight: 250.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2CCCCC(=O)NO

Standard InChI:  InChI=1S/C10H14N6O2/c11-9-8-10(13-5-12-9)16(6-14-8)4-2-1-3-7(17)15-18/h5-6,18H,1-4H2,(H,15,17)(H2,11,12,13)

Standard InChI Key:  GRMSOSNYKBSHQO-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: 250.26

Molecular Weight (Monoisotopic): 250.1178

AlogP: 0.08

#Rotatable Bonds: 5

Polar Surface Area: 118.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa: 3.81

CX LogP: -0.67

CX LogD: -0.68

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.39

Np Likeness Score: -0.77

References

1. Levy DE, Bao M, Cherbavaz DB, Tomlinson JE, Sedlock DM, Homcy CJ, Scarborough RM..  (2003)  Metal coordination-based inhibitors of adenylyl cyclase: novel potent P-site antagonists.,  46  (11): [PMID:12747789] [10.1021/jm0205604]

2. Levy D, Marlowe C, Kane-Maguire K, Bao M, Cherbavaz D, Tomlinson J, Sedlock D, Scarborough R..  (2002)  Hydroxamate based inhibitors of adenylyl cyclase. Part 1: the effect of acyclic linkers on P-site binding.,  12  (21): [PMID:12372507] [10.1016/s0960-894x(02)00653-4]

3. Levy D, Bao M, Tomlinson J, Scarborough R..  (2002)  Hydroxamate based inhibitors of adenylyl cyclase. Part 2: the effect of cyclic linkers on P-site binding.,  12  (21): [PMID:12372508] [10.1016/s0960-894x(02)00654-6]

Source

Source(1):

• Scientific Literature