ID: ALA217362

Max Phase: Preclinical

Molecular Formula: C48H82N18O8

Molecular Weight: 1039.30

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C48H82N18O8/c1-6-28(4)38(46(74)64-36(39(51)67)23-30-14-8-7-9-15-30)66-45(73)37(22-27(2)3)65-44(72)35(18-13-21-58-48(54)55)63-43(71)34(17-12-20-57-47(52)53)62-42(70)33(16-10-11-19-49)61-40(68)29(5)60-41(69)32(50)24-31-25-56-26-59-31/h7-9,14-15,25-29,32-38H,6,10-13,16-24,49-50H2,1-5H3,(H2,51,67)(H,56,59)(H,60,69)(H,61,68)(H,62,70)(H,63,71)(H,64,74)(H,65,72)(H,66,73)(H4,52,53,57)(H4,54,55,58)/t28-,29-,32-,33-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  YHVVVHLDNQXTEZ-GXTUSLNOSA-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: 1039.30

Molecular Weight (Monoisotopic): 1038.6563

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Atkinson GE, Cowan A, McInnes C, Zheleva DI, Fischer PM, Chan WC..  (2002)  Peptide inhibitors of CDK2-cyclin A that target the cyclin recruitment-site: structural variants of the C-terminal Phe.,  12  (18): [PMID:12182847] [10.1016/s0960-894x(02)00508-5]

2. Sridhar J, Akula N, Pattabiraman N..  (2006)  Selectivity and potency of cyclin-dependent kinase inhibitors.,  8  (1): [PMID:16584130] [10.1208/aapsj080125]

Source

Source(1):

• Scientific Literature