ID: ALA4227384

Max Phase: Preclinical

Molecular Formula: C17H21N5OS

Molecular Weight: 343.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C(C)C)c1

Standard InChI:  InChI=1S/C17H21N5OS/c1-9(2)22-15-13(14(18)20-17(19)21-15)10(3)16(22)24-12-7-5-6-11(8-12)23-4/h5-9H,1-4H3,(H4,18,19,20,21)

Standard InChI Key:  UMOCMFBMLACMGG-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: 343.46

Molecular Weight (Monoisotopic): 343.1467

AlogP: 3.64

#Rotatable Bonds: 4

Polar Surface Area: 91.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.89

CX LogP: 3.76

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.08

References

1. Shah K, Lin X, Queener SF, Cody V, Pace J, Gangjee A..  (2018)  Targeting species specific amino acid residues: Design, synthesis and biological evaluation of 6-substituted pyrrolo[2,3-d]pyrimidines as dihydrofolate reductase inhibitors and potential anti-opportunistic infection agents.,  26  (9): [PMID:29691153] [10.1016/j.bmc.2018.04.032]

Source

Source(1):

• Scientific Literature