ID: ALA4237839

Max Phase: Preclinical

Molecular Formula: C28H33N5O8S

Molecular Weight: 599.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCNC(=O)C3=C(O)C(CC(C)C)NC3=O)c3ccccc3)[C@H]2SC1

Standard InChI:  InChI=1S/C28H33N5O8S/c1-13(2)11-16-22(35)18(24(37)30-16)23(36)29-10-9-17(34)31-19(15-7-5-4-6-8-15)25(38)32-20-26(39)33-21(28(40)41)14(3)12-42-27(20)33/h4-8,13,16,19-20,27,35H,9-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,34)(H,32,38)(H,40,41)/t16?,19-,20-,27-/m1/s1

Standard InChI Key:  YDKUWOLIEUTFEY-NPTINWMTSA-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: 599.67

Molecular Weight (Monoisotopic): 599.2050

AlogP: 0.47

#Rotatable Bonds: 11

Polar Surface Area: 194.24

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.50

CX Basic pKa:

CX LogP: -0.54

CX LogD: -6.03

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.01

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