ID: ALA4291948

Max Phase: Preclinical

Molecular Formula: C46H74N14O18

Molecular Weight: 1111.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C46H74N14O18/c1-21(2)12-27(38(49)70)55-42(74)29(14-24-18-50-20-51-24)57-45(77)32(17-37(68)69)59-46(78)33(19-61)60-41(73)28(13-22(3)4)56-40(72)26(9-10-35(64)65)54-43(75)30(15-34(48)63)58-39(71)25(8-6-7-11-47)53-44(76)31(16-36(66)67)52-23(5)62/h18,20-22,25-33,61H,6-17,19,47H2,1-5H3,(H2,48,63)(H2,49,70)(H,50,51)(H,52,62)(H,53,76)(H,54,75)(H,55,74)(H,56,72)(H,57,77)(H,58,71)(H,59,78)(H,60,73)(H,64,65)(H,66,67)(H,68,69)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  BRUQLWZJKDEJBD-MBZPSOJASA-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: 1111.18

Molecular Weight (Monoisotopic): 1110.5306

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. Ran X, Burchfiel ET, Dong B, Rettko NJ, Dunyak BM, Shao H, Thiele DJ, Gestwicki JE..  (2018)  Rational design and screening of peptide-based inhibitors of heat shock factor 1 (HSF1).,  26  (19): [PMID:29661622] [10.1016/j.bmc.2018.04.018]

Source

Source(1):

• Scientific Literature