(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

ID: ALA4285168

PubChem CID: 145993056

Max Phase: Preclinical

Molecular Formula: C41H64N12O11

Molecular Weight: 901.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C41H64N12O11/c1-20(2)16-29(34(42)58)51-39(63)31(19-54)52-35(59)22(5)47-40(64)33(21(3)4)53-37(61)28(13-14-32(56)57)50-36(60)27(12-9-15-45-41(43)44)49-38(62)30(48-23(6)55)17-24-18-46-26-11-8-7-10-25(24)26/h7-8,10-11,18,20-22,27-31,33,46,54H,9,12-17,19H2,1-6H3,(H2,42,58)(H,47,64)(H,48,55)(H,49,62)(H,50,60)(H,51,63)(H,52,59)(H,53,61)(H,56,57)(H4,43,44,45)/t22-,27-,28-,29-,30-,31-,33-/m0/s1

Standard InChI Key:  HSWKXTCSJDCPGX-AJJABUORSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4285168

   ---

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

Calculated Properties

Molecular Weight: 901.04

Molecular Weight (Monoisotopic): 900.4818

AlogP: -2.55

#Rotatable Bonds: 27

Polar Surface Area: 382.01

Molecular Species: ZWITTERION

HBA: 11

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.12

CX Basic pKa: 12.21

CX LogP: -4.84

CX LogD: -4.84

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.02

Np Likeness Score: 0.16

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