ID: ALA4642896

Max Phase: Preclinical

Molecular Formula: C34H42N12O10S

Molecular Weight: 810.85

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](n3cc(CN(CCc4ccc(S(N)(=O)=O)cc4)Cc4cn([C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)nn4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C34H42N12O10S/c1-19-11-43(33(51)36-31(19)49)29-9-25(27(17-47)55-29)45-15-22(38-40-45)13-42(8-7-21-3-5-24(6-4-21)57(35,53)54)14-23-16-46(41-39-23)26-10-30(56-28(26)18-48)44-12-20(2)32(50)37-34(44)52/h3-6,11-12,15-16,25-30,47-48H,7-10,13-14,17-18H2,1-2H3,(H2,35,53,54)(H,36,49,51)(H,37,50,52)/t25-,26-,27+,28+,29+,30+/m0/s1

Standard InChI Key:  VSBFRYBQVSVEQT-RWJWSVIKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 810.85

Molecular Weight (Monoisotopic): 810.2868

AlogP: -1.88

#Rotatable Bonds: 14

Polar Surface Area: 293.46

Molecular Species: NEUTRAL

HBA: 19

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 22

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.59

CX Basic pKa: 4.81

CX LogP: -0.69

CX LogD: -0.69

Aromatic Rings: 5

Heavy Atoms: 57

QED Weighted: 0.08

Np Likeness Score: -0.54

References

1. Berrino E, Angeli A, Zhdanov DD, Kiryukhina AP, Milaneschi A, De Luca A, Bozdag M, Carradori S, Selleri S, Bartolucci G, Peat TS, Ferraroni M, Supuran CT, Carta F..  (2020)  Azidothymidine "Clicked" into 1,2,3-Triazoles: First Report on Carbonic Anhydrase-Telomerase Dual-Hybrid Inhibitors.,  63  (13): [PMID:32463228] [10.1021/acs.jmedchem.0c00636]

Source

Source(1):

• Scientific Literature