ID: ALA4789867

Max Phase: Preclinical

Molecular Formula: C33H30Cl2N6O5S

Molecular Weight: 693.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)O[C@H]2O[C@@H](C3SC(Cc4nc5ccccc5[nH]4)C(=O)N3c3ccc(Cl)cc3)[C@@H](OCc3cn(-c4ccc(Cl)cc4)nn3)[C@H]2O1

Standard InChI:  InChI=1S/C33H30Cl2N6O5S/c1-33(2)45-29-27(43-17-20-16-40(39-38-20)21-11-7-18(34)8-12-21)28(44-32(29)46-33)31-41(22-13-9-19(35)10-14-22)30(42)25(47-31)15-26-36-23-5-3-4-6-24(23)37-26/h3-14,16,25,27-29,31-32H,15,17H2,1-2H3,(H,36,37)/t25?,27-,28-,29-,31?,32-/m1/s1

Standard InChI Key:  CQZDWJVLXWACON-FUNYQGTFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 693.61

Molecular Weight (Monoisotopic): 692.1375

AlogP: 5.93

#Rotatable Bonds: 8

Polar Surface Area: 116.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.80

CX Basic pKa: 5.36

CX LogP: 6.27

CX LogD: 6.26

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.21

Np Likeness Score: -0.72

References

1. Zhang B.  (2019)  Comprehensive review on the anti-bacterial activity of 1,2,3-triazole hybrids.,  168  [PMID:30826511] [10.1016/j.ejmech.2019.02.055]

Source

Source(1):

• Scientific Literature