ID: ALA255088

Max Phase: Preclinical

Molecular Formula: C29H39NO3S

Molecular Weight: 481.70

Molecule Type: Small molecule

Representations

Synonyms (1): MK-24
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC[S+](=N)([O-])c4ccccc4)=CCC23)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C29H39NO3S/c1-20(15-17-34(30,33)25-9-5-4-6-10-25)26-13-14-27-22(8-7-16-29(26,27)3)11-12-23-18-24(31)19-28(32)21(23)2/h4-6,9-13,20,24,27-28,31-32H,2,7-8,14-19H2,1,3H3,(H-,30,33)/b22-11+,23-12-/t20-,24-,27?,28+,29-,34?/m1/s1

Standard InChI Key:  XGWIJXBCLPFYFF-RKGHGREQSA-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: 481.70

Molecular Weight (Monoisotopic): 481.2651

AlogP: 6.18

#Rotatable Bonds: 6

Polar Surface Area: 87.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.85

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: 1.84

References

1. Bruno RD, Njar VC..  (2007)  Targeting cytochrome P450 enzymes: a new approach in anti-cancer drug development.,  15  (15): [PMID:17544277] [10.1016/j.bmc.2007.05.046]

Source

Source(1):

• Scientific Literature