ID: ALA3085141

Max Phase: Preclinical

Molecular Formula: C18H24N5O6P

Molecular Weight: 437.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2c(c(=O)[nH]1)C[C@@H](N(CCCP(=O)(O)O)Cc1ccc(C(=O)O)cc1)CN2

Standard InChI:  InChI=1S/C18H24N5O6P/c19-18-21-15-14(16(24)22-18)8-13(9-20-15)23(6-1-7-30(27,28)29)10-11-2-4-12(5-3-11)17(25)26/h2-5,13H,1,6-10H2,(H,25,26)(H2,27,28,29)(H4,19,20,21,22,24)/t13-/m1/s1

Standard InChI Key:  VXUMTMABJUVYBD-CYBMUJFWSA-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: 437.39

Molecular Weight (Monoisotopic): 437.1464

AlogP: 0.46

#Rotatable Bonds: 8

Polar Surface Area: 181.87

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.80

CX Basic pKa: 9.19

CX LogP: -2.25

CX LogD: -5.72

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -0.28

References

1. Qi J, Virga KG, Das S, Zhao Y, Yun MK, White SW, Lee RE..  (2011)  Synthesis of bi-substrate state mimics of dihydropteroate synthase as potential inhibitors and molecular probes.,  19  (3): [PMID:21216602] [10.1016/j.bmc.2010.12.003]

Source

Source(1):

• Scientific Literature