ID: ALA3252126

Max Phase: Preclinical

Molecular Formula: C19H20N6O5S

Molecular Weight: 444.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(O)c3ccccc3)[C@H]2CC1

Standard InChI:  InChI=1S/C19H20N6O5S/c1-24-19(21-22-23-24)31-9-11-7-8-12-13(17(28)25(12)14(11)18(29)30)20-16(27)15(26)10-5-3-2-4-6-10/h2-6,12-13,15,26H,7-9H2,1H3,(H,20,27)(H,29,30)/t12-,13+,15?/m1/s1

Standard InChI Key:  XBNPLTGBYPVPLZ-NEJHNUGDSA-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: 444.47

Molecular Weight (Monoisotopic): 444.1216

AlogP: -0.14

#Rotatable Bonds: 7

Polar Surface Area: 150.54

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.20

CX Basic pKa:

CX LogP: -0.07

CX LogD: -3.51

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.84

References

1. Firestone RA, Fahey JL, Maciejewicz NS, Patel GS, Christensen BG..  (1977)  Total syntheses of (+/-)-1-carbacefoxitin and -cefamandole and (+/-)-1-oxacefamandole.,  20  (4): [PMID:850241] [10.1021/jm00214a018]

Source

Source(1):

• Scientific Literature