ID: ALA2373059

Max Phase: Preclinical

Molecular Formula: C41H47N9O8

Molecular Weight: 793.88

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](C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C41H47N9O8/c1-25(36(42)51)46-38(53)33(17-29-19-44-32-16-10-9-15-31(29)32)48-40(55)35(23-57-21-27-11-5-3-6-12-27)49-37(52)26(2)47-39(54)34(18-30-20-43-24-45-30)50-41(56)58-22-28-13-7-4-8-14-28/h3-16,19-20,24-26,33-35,44H,17-18,21-23H2,1-2H3,(H2,42,51)(H,43,45)(H,46,53)(H,47,54)(H,48,55)(H,49,52)(H,50,56)/t25-,26-,33+,34+,35+/m0/s1

Standard InChI Key:  MBWBRCHYFJETKY-XUIBBJDNSA-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: 793.88

Molecular Weight (Monoisotopic): 793.3548

AlogP: 1.65

#Rotatable Bonds: 20

Polar Surface Area: 251.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 6.53

CX LogP: 1.27

CX LogD: 1.22

Aromatic Rings: 5

Heavy Atoms: 58

QED Weighted: 0.06

Np Likeness Score: -0.24

References

1. Leonard DM, Shuler KR, Poulter CJ, Eaton SR, Sawyer TK, Hodges JC, Su TZ, Scholten JD, Gowan RC, Sebolt-Leopold JS, Doherty AM..  (1997)  Structure-activity relationships of cysteine-lacking pentapeptide derivatives that inhibit ras farnesyltransferase.,  40  (2): [PMID:9003517] [10.1021/jm960602m]

Source

Source(1):

• Scientific Literature