ID: ALA4212970

Max Phase: Preclinical

Molecular Formula: C21H27N5S

Molecular Weight: 381.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1

Standard InChI:  InChI=1S/C21H27N5S/c1-4-5-6-7-8-9-10-17-11-13-18(14-12-17)20-24-15(2)19(27-20)16(3)25-26-21(22)23/h11-14H,4-8H2,1-3H3,(H4,22,23,26)/b25-16+

Standard InChI Key:  IWNCEUIYIDFVJH-PCLIKHOPSA-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: 381.55

Molecular Weight (Monoisotopic): 381.1987

AlogP: 4.65

#Rotatable Bonds: 7

Polar Surface Area: 87.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.52

CX LogP: 4.97

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.21

Np Likeness Score: -1.03

References

1. Elsebaei MM, Mohammad H, Abouf M, Abutaleb NS, Hegazy YA, Ghiaty A, Chen L, Zhang J, Malwal SR, Oldfield E, Seleem MN, Mayhoub AS..  (2018)  Alkynyl-containing phenylthiazoles: Systemically active antibacterial agents effective against methicillin-resistant Staphylococcus aureus (MRSA).,  148  [PMID:29459278] [10.1016/j.ejmech.2018.02.031]

Source

Source(1):

• Scientific Literature