ID: ALA2373068

Max Phase: Preclinical

Molecular Formula: C41H47N9O8S

Molecular Weight: 825.95

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

Standard InChI:  InChI=1S/C41H47N9O8S/c1-25(36(42)51)46-37(52)32(16-28-18-44-31-15-9-8-14-30(28)31)47-39(54)34(22-57-20-26-10-4-2-5-11-26)48-40(55)35(23-59)49-38(53)33(17-29-19-43-24-45-29)50-41(56)58-21-27-12-6-3-7-13-27/h2-15,18-19,24-25,32-35,44,59H,16-17,20-23H2,1H3,(H2,42,51)(H,43,45)(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,50,56)/t25-,32+,33+,34+,35-/m0/s1

Standard InChI Key:  JFMCGTDJGLKGIM-WDIBRZEWSA-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: 825.95

Molecular Weight (Monoisotopic): 825.3268

AlogP: 1.56

#Rotatable Bonds: 21

Polar Surface Area: 251.52

Molecular Species: NEUTRAL

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.95

CX Basic pKa: 6.53

CX LogP: 1.32

CX LogD: 1.27

Aromatic Rings: 5

Heavy Atoms: 59

QED Weighted: 0.05

Np Likeness Score: -0.18

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