ID: ALA5188493

PubChem CID: 168280773

Max Phase: Preclinical

Molecular Formula: C88H115N19O21S2

Molecular Weight: 1839.13

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@H](N(C)C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@H]2CSSC[C@@H](C(=O)NCC(N)=O)NC(=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

Standard InChI:  InChI=1S/C88H115N19O21S2/c1-49(2)73-84(120)99-58(41-52-22-11-8-12-23-52)81(117)104-87(122)101-59(78(114)96-44-64(89)109)47-129-130-48-60(82(118)103-74(50(3)108)85(121)100-57(40-51-20-9-7-10-21-51)80(116)98-56(79(115)102-73)26-17-31-94-86(90)91)97-67(112)46-127-45-66(111)93-33-19-35-125-37-39-126-38-36-124-34-18-32-92-65(110)29-30-68(113)105(5)63-42-69-106-61-27-15-13-24-53(61)71-72-55(43-95-83(72)119)70-54-25-14-16-28-62(54)107(76(70)75(71)106)88(4,128-69)77(63)123-6/h7-16,20-25,27-28,49-50,56-60,63,69,73-74,77,108H,17-19,26,29-48H2,1-6H3,(H2,89,109)(H,92,110)(H,93,111)(H,95,119)(H,96,114)(H,97,112)(H,98,116)(H,99,120)(H,100,121)(H,102,115)(H,103,118)(H4,90,91,94)(H2,101,104,117,122)/t50-,56+,57+,58+,59+,60+,63-,69-,73+,74+,77-,88+/m1/s1

Standard InChI Key:  WSQSTYRDZFLOBK-UCRWPKHMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5188493

   ---

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: 1839.13

Molecular Weight (Monoisotopic): 1837.7956

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. Lee S, Kim J, Jo J, Chang JW, Sim J, Yun H..  (2021)  Recent advances in development of hetero-bivalent kinase inhibitors.,  216  [PMID:33730624] [10.1016/j.ejmech.2021.113318]

Source

Source(1):

• Scientific Literature