ID: ALA4281330

Max Phase: Preclinical

Molecular Formula: C31H51N9O14S

Molecular Weight: 805.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C31H51N9O14S/c1-13(2)8-17(25(33)48)37-29(52)18(9-22(32)43)38-31(54)21(12-41)40-30(53)20(11-24(46)47)39-27(50)16(6-7-55-5)36-26(49)14(3)34-28(51)19(10-23(44)45)35-15(4)42/h13-14,16-21,41H,6-12H2,1-5H3,(H2,32,43)(H2,33,48)(H,34,51)(H,35,42)(H,36,49)(H,37,52)(H,38,54)(H,39,50)(H,40,53)(H,44,45)(H,46,47)/t14-,16-,17-,18-,19-,20-,21-/m0/s1

Standard InChI Key:  RLYYJPAMMKTFOZ-NGFSFWIMSA-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: 805.86

Molecular Weight (Monoisotopic): 805.3276

AlogP: -5.48

#Rotatable Bonds: 26

Polar Surface Area: 384.71

Molecular Species: ACID

HBA: 13

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.65

CX Basic pKa:

CX LogP: -6.66

CX LogD: -13.02

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.04

Np Likeness Score: 0.00

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