ID: ALA406781

Max Phase: Preclinical

Molecular Formula: C54H57N9O9

Molecular Weight: 976.10

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C54H57N9O9/c1-35(49(55)64)59-50(65)46(26-40-28-57-44-20-12-11-19-43(40)44)61-53(68)48(33-70-30-37-13-5-2-6-14-37)62-51(66)45(25-36-21-23-42(24-22-36)71-31-38-15-7-3-8-16-38)60-52(67)47(27-41-29-56-34-58-41)63-54(69)72-32-39-17-9-4-10-18-39/h2-24,28-29,34-35,45-48,57H,25-27,30-33H2,1H3,(H2,55,64)(H,56,58)(H,59,65)(H,60,67)(H,61,68)(H,62,66)(H,63,69)/t35-,45+,46+,47-,48+/m1/s1

Standard InChI Key:  LMBPTRXCFXWLRW-GYHCWFHRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 976.10

Molecular Weight (Monoisotopic): 975.4279

AlogP: 4.45

#Rotatable Bonds: 25

Polar Surface Area: 260.75

Molecular Species: NEUTRAL

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.51

CX Basic pKa: 6.53

CX LogP: 4.50

CX LogD: 4.45

Aromatic Rings: 7

Heavy Atoms: 72

QED Weighted: 0.04

Np Likeness Score: -0.25

References

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

Source

Source(1):

• Scientific Literature