ID: ALA3827326

Max Phase: Preclinical

Molecular Formula: C26H28N4O5

Molecular Weight: 416.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC

Standard InChI:  InChI=1S/C24H24N4O3.C2H4O2/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30;1-2(3)4/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28);1H3,(H,3,4)/t14-;/m0./s1

Standard InChI Key:  ODNFWKZGOQDLPQ-UQKRIMTDSA-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: 416.48

Molecular Weight (Monoisotopic): 416.1848

AlogP: 3.73

#Rotatable Bonds: 5

Polar Surface Area: 124.35

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.08

CX Basic pKa: 8.12

CX LogP: 2.33

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -0.36

References

1. Scocchera E, Reeve SM, Keshipeddy S, Lombardo MN, Hajian B, Sochia AE, Alverson JB, Priestley ND, Anderson AC, Wright DL..  (2016)  Charged Nonclassical Antifolates with Activity Against Gram-Positive and Gram-Negative Pathogens.,  7  (7): [PMID:27437079] [10.1021/acsmedchemlett.6b00120]

Source

Source(1):

• Scientific Literature