ID: ALA4284876

Max Phase: Preclinical

Molecular Formula: C52H89N15O11

Molecular Weight: 1100.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C52H89N15O11/c1-31(2)30-37(63-42(68)32(3)59-45(71)38-18-10-26-64(38)49(75)40-20-12-28-66(40)47(73)35-16-8-24-57-35)48(74)67-29-13-21-41(67)50(76)65-27-11-19-39(65)46(72)61-34(15-5-7-23-54)43(69)60-33(14-4-6-22-53)44(70)62-36(51(77)78)17-9-25-58-52(55)56/h31-41,57H,4-30,53-54H2,1-3H3,(H,59,71)(H,60,69)(H,61,72)(H,62,70)(H,63,68)(H,77,78)(H4,55,56,58)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  NWWGRFJDWPVSON-CJSHHNLHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1100.38

Molecular Weight (Monoisotopic): 1099.6866

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. Shen Q, Bhatt VS, Krieger I, Sacchettini JC, Cho JH..  (2018)  Structure-guided design of a potent peptide inhibitor targeting the interaction between CRK and ABL kinase.,  9  (3): [PMID:30108942] [10.1039/C7MD00619E]

Source

Source(1):

• Scientific Literature