ID: ALA3137756

Max Phase: Preclinical

Molecular Formula: C30H46N2O4S

Molecular Weight: 530.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[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/C30H46N2O4S/c1-19(8-13-28(34)32-26-6-4-5-7-27(26)37(31,35)36)23-11-12-24-22-10-9-20-18-21(33)14-16-29(20,2)25(22)15-17-30(23,24)3/h4-7,19-25,33H,8-18H2,1-3H3,(H,32,34)(H2,31,35,36)/t19-,20-,21-,22+,23-,24+,25+,29+,30-/m1/s1

Standard InChI Key:  NOSVAWKPPNZWLT-LWJWTEPBSA-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: 530.78

Molecular Weight (Monoisotopic): 530.3178

AlogP: 5.71

#Rotatable Bonds: 6

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: 9.80

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: 0.89

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