ID: ALA4171156

Max Phase: Preclinical

Molecular Formula: C24H28Cl2N6O7

Molecular Weight: 583.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O)o3)cc2OCCNC(=O)OC(C)(C)C)c(Cl)c1Cl

Standard InChI:  InChI=1S/C24H28Cl2N6O7/c1-11-16(25)17(26)18(28-11)20(34)30-14-7-6-13(19(33)29-12(2)21-31-32-23(36)38-21)10-15(14)37-9-8-27-22(35)39-24(3,4)5/h6-7,10,12,28H,8-9H2,1-5H3,(H,27,35)(H,29,33)(H,30,34)(H,32,36)/t12-/m0/s1

Standard InChI Key:  ATPZHMVWATVBIK-LBPRGKRZSA-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: 583.43

Molecular Weight (Monoisotopic): 582.1397

AlogP: 3.95

#Rotatable Bonds: 9

Polar Surface Area: 180.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.94

CX Basic pKa:

CX LogP: 3.16

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.32

References

1. Durcik M, Lovison D, Skok Ž, Durante Cruz C, Tammela P, Tomašič T, Benedetto Tiz D, Draskovits G, Nyerges Á, Pál C, Ilaš J, Peterlin Mašič L, Kikelj D, Zidar N..  (2018)  New N-phenylpyrrolamide DNA gyrase B inhibitors: Optimization of efficacy and antibacterial activity.,  154  [PMID:29778894] [10.1016/j.ejmech.2018.05.011]

Source

Source(1):

• Scientific Literature