(+/-)-1-carbacefoxitin

ID: ALA3252125

Chembl Id: CHEMBL3252125

Cas Number: 62352-21-0

PubChem CID: 56841102

Max Phase: Preclinical

Molecular Formula: C17H19N3O7S

Molecular Weight: 409.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CC[C@@H]21

Standard InChI:  InChI=1S/C17H19N3O7S/c1-26-17(19-12(21)7-10-3-2-6-28-10)11-5-4-9(8-27-16(18)25)13(14(22)23)20(11)15(17)24/h2-3,6,11H,4-5,7-8H2,1H3,(H2,18,25)(H,19,21)(H,22,23)/t11-,17-/m1/s1

Standard InChI Key:  ZAVXDHBSJFUOQZ-PIGZYNQJSA-N

Alternative Forms

1. Parent:

   

   ALA3252125

   Carbacefoxitin

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

Calculated Properties

Molecular Weight: 409.42

Molecular Weight (Monoisotopic): 409.0944

AlogP: 0.19

#Rotatable Bonds: 7

Polar Surface Area: 148.26

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.48

CX Basic pKa:

CX LogP: 0.20

CX LogD: -3.19

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -0.12

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