ID: ALA2115094

Max Phase: Preclinical

Molecular Formula: C47H51N9O9

Molecular Weight: 885.98

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(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C47H51N9O9/c1-29(42(48)58)52-43(59)39(21-33-23-50-37-15-9-8-14-36(33)37)54-46(62)41(27-64-25-31-10-4-2-5-11-31)55-44(60)38(20-30-16-18-35(57)19-17-30)53-45(61)40(22-34-24-49-28-51-34)56-47(63)65-26-32-12-6-3-7-13-32/h2-19,23-24,28-29,38-41,50,57H,20-22,25-27H2,1H3,(H2,48,58)(H,49,51)(H,52,59)(H,53,61)(H,54,62)(H,55,60)(H,56,63)/t29-,38-,39+,40+,41+/m1/s1

Standard InChI Key:  KXDGVOMWEJNZDH-ANFZIGRPSA-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: 885.98

Molecular Weight (Monoisotopic): 885.3810

AlogP: 2.58

#Rotatable Bonds: 22

Polar Surface Area: 271.75

Molecular Species: NEUTRAL

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 6.53

CX LogP: 2.63

CX LogD: 2.57

Aromatic Rings: 6

Heavy Atoms: 65

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