ID: ALA15487

Max Phase: Unknown

Molecular Formula: C5H11N

Molecular Weight: 85.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1CCNCC1

Standard InChI:  InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

Standard InChI Key:  NQRYJNQNLNOLGT-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 85.15

Molecular Weight (Monoisotopic): 85.0891

AlogP: 0.76

#Rotatable Bonds: 0

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.40

CX LogP: 0.66

CX LogD: -2.15

Aromatic Rings: 0

Heavy Atoms: 6

QED Weighted: 0.46

Np Likeness Score: 0.10

References

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8. Settimo L, Bellman K, Knegtel RM..  (2013)  Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.,  [PMID:24249037] [10.1007/s11095-013-1232-z]

9. Settimo L, Bellman K, Knegtel RM..  (2013)  Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.,  [PMID:24249037] [10.1007/s11095-013-1232-z]

10. PubChem BioAssay data set, 

11. Elmas G, Okumuş A, Koç LY, Soltanzade H, Kılıç Z, Hökelek T, Dal H, Açık L, Üstündağ Z, Dündar D, Yavuz M..  (2014)  Phosphorus-nitrogen compounds. Part 29. Syntheses, crystal structures, spectroscopic and stereogenic properties, electrochemical investigations, antituberculosis, antimicrobial and cytotoxic activities and DNA interactions of ansa-spiro-ansa cyclotetraphosphazenes.,  87  [PMID:25305333] [10.1016/j.ejmech.2014.10.005]

12. Casimiro-Garcia A, Trujillo JI, Vajdos F, Juba B, Banker ME, Aulabaugh A, Balbo P, Bauman J, Chrencik J, Coe JW, Czerwinski R, Dowty M, Knafels JD, Kwon S, Leung L, Liang S, Robinson RP, Telliez JB, Unwalla R, Yang X, Thorarensen A..  (2018)  Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.,  61  (23): [PMID:30423248] [10.1021/acs.jmedchem.8b01308]

13. Regueiro-Ren A,Dicker IB,Hanumegowda U,Meanwell NA.  (2019)  Second Generation Inhibitors of HIV-1 Maturation.,  10  (3.0): [PMID:30891128] [10.1021/acsmedchemlett.8b00656]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays