ID: ALA2115092

Max Phase: Preclinical

Molecular Formula: C47H51N9O8

Molecular Weight: 869.98

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](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C47H51N9O8/c1-30(42(48)57)52-43(58)39(22-34-24-50-37-20-12-11-19-36(34)37)54-46(61)41(28-63-26-32-15-7-3-8-16-32)55-44(59)38(21-31-13-5-2-6-14-31)53-45(60)40(23-35-25-49-29-51-35)56-47(62)64-27-33-17-9-4-10-18-33/h2-20,24-25,29-30,38-41,50H,21-23,26-28H2,1H3,(H2,48,57)(H,49,51)(H,52,58)(H,53,60)(H,54,61)(H,55,59)(H,56,62)/t30-,38+,39+,40+,41+/m1/s1

Standard InChI Key:  CBEUTGQIDBIBGN-ZTJCYAQMSA-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: 869.98

Molecular Weight (Monoisotopic): 869.3861

AlogP: 2.88

#Rotatable Bonds: 22

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: 2.93

CX LogD: 2.88

Aromatic Rings: 6

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -0.20

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