ID: ALA4069098

Max Phase: Preclinical

Molecular Formula: C27H43ClN4O3

Molecular Weight: 507.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2cccc(Cl)c2)C1=O

Standard InChI:  InChI=1S/C27H43ClN4O3/c1-2-3-4-5-6-7-8-9-10-17-25(33)30-23(15-11-12-18-29)20-31-21-26(34)32(27(31)35)24-16-13-14-22(28)19-24/h13-14,16,19,23H,2-12,15,17-18,20-21,29H2,1H3,(H,30,33)/t23-/m0/s1

Standard InChI Key:  RTPPEBDBHQBCCX-QHCPKHFHSA-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: 507.12

Molecular Weight (Monoisotopic): 506.3024

AlogP: 5.64

#Rotatable Bonds: 18

Polar Surface Area: 95.74

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.02

CX Basic pKa: 10.13

CX LogP: 4.88

CX LogD: 2.66

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.20

Np Likeness Score: -0.58

References

1. Su M, Xia D, Teng P, Nimmagadda A, Zhang C, Odom T, Cao A, Hu Y, Cai J..  (2017)  Membrane-Active Hydantoin Derivatives as Antibiotic Agents.,  60  (20): [PMID:28984451] [10.1021/acs.jmedchem.7b00847]

2. Cho S, Kim SH, Shin D..  (2019)  Recent applications of hydantoin and thiohydantoin in medicinal chemistry.,  164  [PMID:30622025] [10.1016/j.ejmech.2018.12.066]

Source

Source(1):

• Scientific Literature