ID: ALA3134495

Max Phase: Preclinical

Molecular Formula: C11H11N3

Molecular Weight: 185.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cncc(-c2c[nH]nc2C2CC2)c1

Standard InChI:  InChI=1S/C11H11N3/c1-2-9(6-12-5-1)10-7-13-14-11(10)8-3-4-8/h1-2,5-8H,3-4H2,(H,13,14)

Standard InChI Key:  YRTOMWREGRMOBU-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: 185.23

Molecular Weight (Monoisotopic): 185.0953

AlogP: 2.35

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.52

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -1.41

References

1. Saxty G, Norton D, Affleck K, Clapham D, Cleasby A, Coyle J, Day P, Frederickson M, Hancock A, Hobbs H, Hutchinson J, Le J, Leveridge M, McMenamin R, Mortenson P, Page L, Richardson C, Russell L, Sherriff E, Teague S, Uddin S, Hodgson S.  (2014)  Identification of orally bioavailable small-molecule inhibitors of hematopoietic prostaglandin D2 synthase using X-ray fragment based drug discovery,  5  (2): [10.1039/C3MD00280B]

Source

Source(1):

• Scientific Literature