ID: ALA2373058

Max Phase: Preclinical

Molecular Formula: C42H47N9O10

Molecular Weight: 837.89

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

Standard InChI:  InChI=1S/C42H47N9O10/c1-25(37(43)54)47-38(55)32(16-28-19-45-31-15-9-8-14-30(28)31)48-41(58)35(23-60-21-26-10-4-2-5-11-26)50-40(57)34(18-36(52)53)49-39(56)33(17-29-20-44-24-46-29)51-42(59)61-22-27-12-6-3-7-13-27/h2-15,19-20,24-25,32-35,45H,16-18,21-23H2,1H3,(H2,43,54)(H,44,46)(H,47,55)(H,48,58)(H,49,56)(H,50,57)(H,51,59)(H,52,53)/t25-,32+,33+,34-,35+/m0/s1

Standard InChI Key:  NOSBFCUVWZSJIM-YEEXTYRUSA-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: 837.89

Molecular Weight (Monoisotopic): 837.3446

AlogP: 1.11

#Rotatable Bonds: 22

Polar Surface Area: 288.82

Molecular Species: ACID

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.70

CX Basic pKa: 6.53

CX LogP: -0.64

CX LogD: -1.54

Aromatic Rings: 5

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: -0.12

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