ID: ALA4174600

Max Phase: Preclinical

Molecular Formula: C23H30Cl2N6O6

Molecular Weight: 557.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H30Cl2N6O6/c1-11-16(24)17(25)18(28-11)21(34)30-14-7-6-13(20(33)29-12(2)19(32)31-26)10-15(14)36-9-8-27-22(35)37-23(3,4)5/h6-7,10,12,28H,8-9,26H2,1-5H3,(H,27,35)(H,29,33)(H,30,34)(H,31,32)/t12-/m0/s1

Standard InChI Key:  ROGPJLRYRCDTLP-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: 557.44

Molecular Weight (Monoisotopic): 556.1604

AlogP: 2.89

#Rotatable Bonds: 9

Polar Surface Area: 176.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.15

CX Basic pKa: 2.83

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.12

Np Likeness Score: -1.36

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