ID: ALA3092818

Max Phase: Preclinical

Molecular Formula: C30H42N4O11S

Molecular Weight: 666.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC

Standard InChI:  InChI=1S/C30H42N4O11S/c1-5-9-23(35)41-18-22-27(43-24(36)10-6-2)28(44-25(37)11-7-3)29(45-26(38)12-8-4)30(42-22)34-17-21(32-33-34)19-13-15-20(16-14-19)46(31,39)40/h13-17,22,27-30H,5-12,18H2,1-4H3,(H2,31,39,40)/t22-,27+,28+,29-,30-/m1/s1

Standard InChI Key:  XDLCONKAGDFVRD-HXQMXDEDSA-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: 666.75

Molecular Weight (Monoisotopic): 666.2571

AlogP: 2.97

#Rotatable Bonds: 16

Polar Surface Area: 205.30

Molecular Species: NEUTRAL

HBA: 14

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.97

CX Basic pKa:

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.20

Np Likeness Score: -0.13

References

1. Carroux CJ, Rankin GM, Moeker J, Bornaghi LF, Katneni K, Morizzi J, Charman SA, Vullo D, Supuran CT, Poulsen SA..  (2013)  A prodrug approach toward cancer-related carbonic anhydrase inhibition.,  56  (23): [PMID:24200125] [10.1021/jm401163e]

Source

Source(1):

• Scientific Literature