2-((5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-29,35-bis((1H-indol-3-yl)methyl)-44-amino-20,32-bis(3-guanidinopropyl)-5,11,38-tris(4-hydroxybenzyl)-17-((R)-1-hydroxyethyl)-41-((S)-1-hydroxyethyl)-23-(hydroxymethyl)-8-isopropyl-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaazacyclopentatetracontan-14-yl)acetamide

ID: ALA4532618

PubChem CID: 155547264

Max Phase: Preclinical

Molecular Formula: C87H114N24O22S

Molecular Weight: 1880.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](N)CSC(=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C87H114N24O22S/c1-42(2)69-82(130)105-62(33-47-21-27-52(117)28-22-47)80(128)111-87(133)134-41-55(88)72(120)109-70(43(3)113)83(131)106-60(31-45-17-23-50(115)24-18-45)76(124)104-64(35-49-38-97-57-14-8-6-12-54(49)57)77(125)100-58(15-9-29-94-85(90)91)74(122)103-63(34-48-37-96-56-13-7-5-11-53(48)56)73(121)98-39-68(119)99-66(40-112)81(129)101-59(16-10-30-95-86(92)93)75(123)110-71(44(4)114)84(132)107-65(36-67(89)118)78(126)102-61(79(127)108-69)32-46-19-25-51(116)26-20-46/h5-8,11-14,17-28,37-38,42-44,55,58-66,69-71,96-97,112-117H,9-10,15-16,29-36,39-41,88H2,1-4H3,(H2,89,118)(H,98,121)(H,99,119)(H,100,125)(H,101,129)(H,102,126)(H,103,122)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,127)(H,109,120)(H,110,123)(H4,90,91,94)(H4,92,93,95)(H,111,128,133)/t43-,44+,55-,58-,59-,60+,61-,62+,63-,64-,65-,66-,69-,70+,71-/m0/s1

Standard InChI Key:  IROUNNXWXIOBNG-PCPJGPLYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532618

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1880.08

Molecular Weight (Monoisotopic): 1878.8260

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. Valeur E, Jimonet P..  (2018)  New Modalities, Technologies, and Partnerships in Probe and Lead Generation: Enabling a Mode-of-Action Centric Paradigm.,  61  (20): [PMID:29851477] [10.1021/acs.jmedchem.8b00378]

Source

Source(1):

• Scientific Literature