ID: ALA296435

Max Phase: Preclinical

Molecular Formula: C14H23N5O

Molecular Weight: 277.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1

Standard InChI Key:  IOSAAWHGJUZBOG-WDEREUQCSA-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 277.37

Molecular Weight (Monoisotopic): 277.1903

AlogP: 2.30

#Rotatable Bonds: 7

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.70

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: 0.00

References

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Source

Source(1):

• Scientific Literature