ID: ALA2373072

Max Phase: Preclinical

Molecular Formula: C51H56N10O9

Molecular Weight: 953.07

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)[C@@H]1CCC(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C51H56N10O9/c1-31(46(52)63)56-48(65)42(23-35-25-54-39-15-9-8-14-38(35)39)59-51(68)44(29-69-27-33-10-4-2-5-11-33)61-49(66)41(22-32-16-18-37(19-17-32)70-28-34-12-6-3-7-13-34)58-50(67)43(24-36-26-53-30-55-36)60-47(64)40-20-21-45(62)57-40/h2-19,25-26,30-31,40-44,54H,20-24,27-29H2,1H3,(H2,52,63)(H,53,55)(H,56,65)(H,57,62)(H,58,67)(H,59,68)(H,60,64)(H,61,66)/t31-,40-,41+,42+,43+,44+/m0/s1

Standard InChI Key:  NZUXNVOJDSDGON-ZFIOXQTISA-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: 953.07

Molecular Weight (Monoisotopic): 952.4232

AlogP: 1.92

#Rotatable Bonds: 24

Polar Surface Area: 280.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.88

CX Basic pKa: 6.53

CX LogP: 1.49

CX LogD: 1.44

Aromatic Rings: 6

Heavy Atoms: 70

QED Weighted: 0.04

Np Likeness Score: -0.22

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