(2S)-2-[(2S,3R)-2-{[(7R,10S,13S,16S,19S,22S,25S)-22-(2-carboxyethyl)-13-(carboxymethyl)-25-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-acetamido-3-hydroxybutanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-19-methyl-10,16-bis[2-(methylsulfanyl)ethyl]-9,12,15,18,21,24-hexaoxo-2-oxa-5-thia-8,11,14,17,20,23-hexaazabicyclo[25.2.2]hentriaconta-1(29),27,30-trien-7-yl]formamido}-3-hydroxybutanamido]butanedioic acid

ID: ALA5276737

Chembl Id: CHEMBL5276737

Max Phase: Preclinical

Molecular Formula: C70H100N14O25S3

Molecular Weight: 1633.84

Names and Identifiers

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)Cc2ccc(cc2)OCCSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C70H100N14O25S3/c1-33(2)25-46(80-68(105)56(35(4)86)73-37(6)88)62(99)82-51(31-85)66(103)78-48(27-39-30-71-42-12-10-9-11-41(39)42)64(101)77-47-26-38-13-15-40(16-14-38)109-21-24-112-32-52(67(104)84-57(36(5)87)69(106)81-50(70(107)108)29-55(93)94)83-61(98)45(20-23-111-8)76-65(102)49(28-54(91)92)79-60(97)44(19-22-110-7)74-58(95)34(3)72-59(96)43(75-63(47)100)17-18-53(89)90/h9-16,30,33-36,43-52,56-57,71,85-87H,17-29,31-32H2,1-8H3,(H,72,96)(H,73,88)(H,74,95)(H,75,100)(H,76,102)(H,77,101)(H,78,103)(H,79,97)(H,80,105)(H,81,106)(H,82,99)(H,83,98)(H,84,104)(H,89,90)(H,91,92)(H,93,94)(H,107,108)/t34-,35+,36+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1

Standard InChI Key:  XVWGRRGMXRUJIZ-UDFCJKPSSA-N

Alternative Forms

1. Parent:

   

   ALA5276737

   ---

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: 1633.84

Molecular Weight (Monoisotopic): 1632.6146

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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References

1. Feng Z, Zhu S, Li W, Yao M, Song H, Wang RB..  (2022)  Current approaches and strategies to identify Hedgehog signaling pathway inhibitors for cancer therapy.,  244  [PMID:36332550] [10.1016/j.ejmech.2022.114867]

Source

Source(1):

• Scientific Literature