ID: ALA3138168

Max Phase: Preclinical

Molecular Formula: C30H45ClN2O4S

Molecular Weight: 565.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[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/C30H45ClN2O4S/c1-18(4-11-28(35)33-27-10-6-21(17-26(27)31)38(32,36)37)23-8-9-24-22-7-5-19-16-20(34)12-14-29(19,2)25(22)13-15-30(23,24)3/h6,10,17-20,22-25,34H,4-5,7-9,11-16H2,1-3H3,(H,33,35)(H2,32,36,37)/t18-,19-,20-,22+,23-,24+,25+,29+,30-/m1/s1

Standard InChI Key:  JCGNFNYDPMGHIG-QRDBFFHJSA-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: 565.22

Molecular Weight (Monoisotopic): 564.2789

AlogP: 6.36

#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: 9.60

CX Basic pKa:

CX LogP: 5.67

CX LogD: 5.66

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: 0.61

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