ID: ALA4215223

Max Phase: Preclinical

Molecular Formula: C13H18N4

Molecular Weight: 230.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1ccc(C(C)c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C13H18N4/c1-9(2)8-11-4-6-12(7-5-11)10(3)13-14-16-17-15-13/h4-7,9-10H,8H2,1-3H3,(H,14,15,16,17)

Standard InChI Key:  OBYHXVBZLQODNI-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: 230.32

Molecular Weight (Monoisotopic): 230.1531

AlogP: 2.55

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.78

CX Basic pKa:

CX LogP: 3.42

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.88

Np Likeness Score: -1.10

References

1. Lassalas P, Oukoloff K, Makani V, James M, Tran V, Yao Y, Huang L, Vijayendran K, Monti L, Trojanowski JQ, Lee VM, Kozlowski MC, Smith AB, Brunden KR, Ballatore C..  (2017)  Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group.,  8  (8): [PMID:28835803] [10.1021/acsmedchemlett.7b00212]

Source

Source(1):

• Scientific Literature