ID: ALA4463333

Max Phase: Preclinical

Molecular Formula: C42H37N3O8S

Molecular Weight: 743.84

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1ccc2c(CC(=O)NCCCCCCNC(=O)CCc3ccc4c(=O)c5c(sc6c(=O)c7ccccc7c(=O)c65)c(=O)c4c3)cc(=O)oc2c1

Standard InChI:  InChI=1S/C42H37N3O8S/c1-45(2)25-13-15-26-24(21-34(48)53-31(26)22-25)20-33(47)44-18-8-4-3-7-17-43-32(46)16-12-23-11-14-29-30(19-23)40(52)42-36(38(29)50)35-37(49)27-9-5-6-10-28(27)39(51)41(35)54-42/h5-6,9-11,13-15,19,21-22H,3-4,7-8,12,16-18,20H2,1-2H3,(H,43,46)(H,44,47)

Standard InChI Key:  ZCKWPFLJVCYWGT-UHFFFAOYSA-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: 743.84

Molecular Weight (Monoisotopic): 743.2301

AlogP: 4.82

#Rotatable Bonds: 13

Polar Surface Area: 159.93

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.36

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 7

Heavy Atoms: 54

QED Weighted: 0.12

Np Likeness Score: -0.34

References

1.  (2016)  Seriniquinones, melanoma-specific anticancer agents, 

Source

Source(1):

• Patent Bioactivity Data