ID: ALA3274213

Max Phase: Preclinical

Molecular Formula: C24H23N7Na2O8S2

Molecular Weight: 603.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3CCC(C(=O)[O-])O3)c3ccccc3)[C@H]2SC1.[Na+].[Na+]

Standard InChI:  InChI=1S/C24H25N7O8S2.2Na/c1-30-24(27-28-29-30)41-10-12-9-40-21-16(20(34)31(21)17(12)23(37)38)26-19(33)15(11-5-3-2-4-6-11)25-18(32)13-7-8-14(39-13)22(35)36;;/h2-6,13-16,21H,7-10H2,1H3,(H,25,32)(H,26,33)(H,35,36)(H,37,38);;/q;2*+1/p-2/t13?,14?,15?,16-,21-;;/m1../s1

Standard InChI Key:  USDWMVOBFWJVQO-YVLRBPFRSA-L

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: 603.64

Molecular Weight (Monoisotopic): 603.1206

AlogP: -0.47

#Rotatable Bonds: 10

Polar Surface Area: 205.94

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.01

CX Basic pKa:

CX LogP: -0.13

CX LogD: -6.96

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.87

References

1. DeMarinis RM, Boehm JC, Uri JV, Guarini JR, Phillips L, Dunn GL..  (1977)  Synthesis and biological activity of some broad-spectrum N-acylphenyglycine cephalosporins.,  20  (9): [PMID:411932] [10.1021/jm00219a010]

Source

Source(1):

• Scientific Literature