(3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-12,33-dibenzyl-27,30,36-tris(3-guanidinopropyl)-39-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-6,9,42-tris[(4-hydroxyphenyl)methyl]-15-isopropyl-18-[(1S)-1-methylpropyl]-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide

ID: ALA5203487

Chembl Id: CHEMBL5203487

PubChem CID: 168293045

Max Phase: Preclinical

Molecular Formula: C88H124N24O20S

Molecular Weight: 1870.17

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C88H124N24O20S/c1-6-48(4)71-84(131)111-70(47(2)3)83(130)107-65(39-51-18-11-8-12-19-51)80(127)105-63(41-53-25-31-56(116)32-26-53)79(126)106-64(42-54-27-33-57(117)34-28-54)81(128)109-67(73(89)120)45-133-46-69(119)100-61(40-52-23-29-55(115)30-24-52)82(129)112-72(49(5)114)85(132)103-60(22-15-37-98-88(94)95)76(123)104-62(38-50-16-9-7-10-17-50)78(125)102-58(20-13-35-96-86(90)91)75(122)101-59(21-14-36-97-87(92)93)77(124)108-66(44-113)74(121)99-43-68(118)110-71/h7-12,16-19,23-34,47-49,58-67,70-72,113-117H,6,13-15,20-22,35-46H2,1-5H3,(H2,89,120)(H,99,121)(H,100,119)(H,101,122)(H,102,125)(H,103,132)(H,104,123)(H,105,127)(H,106,126)(H,107,130)(H,108,124)(H,109,128)(H,110,118)(H,111,131)(H,112,129)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)/t48-,49+,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,70-,71-,72-/m0/s1

Standard InChI Key:  GFHQSNHGGSKSHQ-DEBXOOHRSA-N

Alternative Forms

1. Parent:

   

   ALA5203487

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1870.17

Molecular Weight (Monoisotopic): 1868.9144

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. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature