ID: ALA4242024

Max Phase: Preclinical

Molecular Formula: C20H26N4O7S

Molecular Weight: 466.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCNC(=O)C3=C(O)C(CC(C)C)NC3=O)[C@H]2SC1

Standard InChI:  InChI=1S/C20H26N4O7S/c1-8(2)6-10-15(26)12(17(28)22-10)16(27)21-5-4-11(25)23-13-18(29)24-14(20(30)31)9(3)7-32-19(13)24/h8,10,13,19,26H,4-7H2,1-3H3,(H,21,27)(H,22,28)(H,23,25)(H,30,31)/t10?,13-,19-/m1/s1

Standard InChI Key:  MKKYHAJZZRMBOT-PLVDWWEDSA-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: 466.52

Molecular Weight (Monoisotopic): 466.1522

AlogP: -0.39

#Rotatable Bonds: 8

Polar Surface Area: 165.14

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.62

CX Basic pKa:

CX LogP: -1.38

CX LogD: -6.83

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: 0.20

References

1. Cherian PT, Cheramie MN, Marreddy RKR, Fernando DM, Hurdle JG, Lee RE..  (2018)  New β-lactam - Tetramic acid hybrids show promising antibacterial activities.,  28  (18): [PMID:30097368] [10.1016/j.bmcl.2018.07.018]

Source

Source(1):

• Scientific Literature