ID: ALA3393766

Max Phase: Preclinical

Molecular Formula: C48H81N17O9

Molecular Weight: 1040.29

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C48H81N17O9/c1-6-28(4)38(45(72)64-37(46(73)74)23-30-14-8-7-9-15-30)65-44(71)36(22-27(2)3)63-43(70)35(18-13-21-57-48(53)54)62-42(69)34(17-12-20-56-47(51)52)61-41(68)33(16-10-11-19-49)60-39(66)29(5)59-40(67)32(50)24-31-25-55-26-58-31/h7-9,14-15,25-29,32-38H,6,10-13,16-24,49-50H2,1-5H3,(H,55,58)(H,59,67)(H,60,66)(H,61,68)(H,62,69)(H,63,70)(H,64,72)(H,65,71)(H,73,74)(H4,51,52,56)(H4,53,54,57)/t28-,29-,32-,33-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  RFILUVYKOZQZIU-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: 1040.29

Molecular Weight (Monoisotopic): 1039.6403

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. Premnath PN, Craig SN, Liu S, Anderson EL, Grigoroudis AI, Kontopidis G, Perkins TL, Wyatt MD, Pittman DL, McInnes C..  (2015)  Iterative conversion of cyclin binding groove peptides into druglike CDK inhibitors with antitumor activity.,  58  (1): [PMID:25454794] [10.1021/jm5015023]

Source

Source(1):

• Scientific Literature