ID: ALA3138367

Max Phase: Preclinical

Molecular Formula: C32H50N2O4S

Molecular Weight: 558.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C32H50N2O4S/c1-21(4-13-30(36)34-19-16-22-5-8-25(9-6-22)39(33,37)38)27-11-12-28-26-10-7-23-20-24(35)14-17-31(23,2)29(26)15-18-32(27,28)3/h5-6,8-9,21,23-24,26-29,35H,4,7,10-20H2,1-3H3,(H,34,36)(H2,33,37,38)/t21-,23-,24-,26+,27-,28+,29+,31+,32-/m1/s1

Standard InChI Key:  OISORDIFGRDRHB-RAFSUCORSA-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: 558.83

Molecular Weight (Monoisotopic): 558.3491

AlogP: 5.43

#Rotatable Bonds: 8

Polar Surface Area: 109.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.22

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: 0.97

References

1. Scozzafava A, Supuran CT..  (2002)  Carbonic anhydrase inhibitors. Preparation of potent sulfonamides inhibitors incorporating bile acid tails.,  12  (12): [PMID:12039560] [10.1016/s0960-894x(02)00252-4]

Source

Source(1):

• Scientific Literature