ID: ALA478192

Max Phase: Preclinical

Molecular Formula: C17H21N5S

Molecular Weight: 327.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C(C)C

Standard InChI:  InChI=1S/C17H21N5S/c1-8(2)11-12-14(18)20-17(19)22-15(12)21-16(11)23-13-9(3)6-5-7-10(13)4/h5-8H,1-4H3,(H5,18,19,20,21,22)

Standard InChI Key:  BTJJARTUWGTJNI-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: 327.46

Molecular Weight (Monoisotopic): 327.1518

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 93.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.13

CX Basic pKa: 8.33

CX LogP: 4.68

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.36

References

1. Gangjee A, Jain HD, Queener SF, Kisliuk RL..  (2008)  The effect of 5-alkyl modification on the biological activity of pyrrolo[2,3-d]pyrimidine containing classical and nonclassical antifolates as inhibitors of dihydrofolate reductase and as antitumor and/or antiopportunistic infection agents.,  51  (15): [PMID:18605720] [10.1021/jm800244v]

Source

Source(1):

• Scientific Literature