ID: ALA319271

Max Phase: Preclinical

Molecular Formula: C39H41N5O6

Molecular Weight: 675.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCc1ccccc1)OCc1ccccc1

Standard InChI:  InChI=1S/C39H41N5O6/c45-37(41-20-21-48-25-30-10-4-1-5-11-30)35(22-29-16-18-34(19-17-29)49-26-31-12-6-2-7-13-31)43-38(46)36(23-33-24-40-28-42-33)44-39(47)50-27-32-14-8-3-9-15-32/h1-19,24,28,35-36H,20-23,25-27H2,(H,40,42)(H,41,45)(H,43,46)(H,44,47)/t35-,36+/m0/s1

Standard InChI Key:  WSTHABWJAPYXLV-MPQUPPDSSA-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: 675.79

Molecular Weight (Monoisotopic): 675.3057

AlogP: 4.89

#Rotatable Bonds: 18

Polar Surface Area: 143.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.02

CX Basic pKa: 6.53

CX LogP: 4.93

CX LogD: 4.88

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.47

References

1. Leonard DM..  (1997)  Ras farnesyltransferase: a new therapeutic target.,  40  (19): [PMID:9301658] [10.1021/jm970226l]

Source

Source(1):

• Scientific Literature