ID: ALA4464524

Max Phase: Preclinical

Molecular Formula: C42H61N13O8S

Molecular Weight: 908.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)NCc3ccc(C(=O)O)cc3)cc2s1

Standard InChI:  InChI=1S/C42H61N13O8S/c1-23(2)20-32(54-37(60)31(10-7-19-49-42(46)47)53-36(59)30(51-24(3)56)8-4-5-17-43)38(61)52-29(9-6-18-48-41(44)45)34(57)39-55-28-16-15-27(21-33(28)64-39)35(58)50-22-25-11-13-26(14-12-25)40(62)63/h11-16,21,23,29-32H,4-10,17-20,22,43H2,1-3H3,(H,50,58)(H,51,56)(H,52,61)(H,53,59)(H,54,60)(H,62,63)(H4,44,45,48)(H4,46,47,49)/t29-,30-,31-,32-/m0/s1

Standard InChI Key:  SVOXYTTZYOSESO-YDPTYEFTSA-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: 908.10

Molecular Weight (Monoisotopic): 907.4487

AlogP: 0.77

#Rotatable Bonds: 27

Polar Surface Area: 362.58

Molecular Species: ZWITTERION

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa: 11.76

CX LogP: -2.77

CX LogD: -7.00

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.02

Np Likeness Score: -0.38

References

1. de Siqueira LRP, de Moraes Gomes PAT, de Lima Ferreira LP, de Melo Rêgo MJB, Leite ACL..  (2019)  Multi-target compounds acting in cancer progression: Focus on thiosemicarbazone, thiazole and thiazolidinone analogues.,  170  [PMID:30904782] [10.1016/j.ejmech.2019.03.024]

Source

Source(1):

• Scientific Literature