NA

ID: ALA4873736

PubChem CID: 164621218

Max Phase: Preclinical

Molecular Formula: C92H115N21O19S2

Molecular Weight: 1883.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H]1C(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)N[C@H]2CSSC[C@H](NC(=O)C[C@H](c3cccc4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC2=O

Standard InChI:  InChI=1S/C92H115N21O19S2/c1-3-51(2)77-87(129)110-79(121)60(33-16-38-97-90(93)94)99-73(114)46-63(59-32-15-28-55-26-11-13-30-57(55)59)107-92(132)108-69-50-134-133-49-68(100-74(115)45-62(58-31-14-27-54-25-10-12-29-56(54)58)102-78(120)61(34-17-39-98-91(95)96)101-85(127)71-36-19-42-113(71)89(131)72-37-20-40-111(72)77)83(125)106-67(44-53-23-8-5-9-24-53)88(130)112-41-18-35-70(112)86(128)105-66(48-76(118)119)82(124)109-81(123)65(47-75(116)117)104-80(122)64(103-84(69)126)43-52-21-6-4-7-22-52/h4-15,21-32,51,60-72,77H,3,16-20,33-50H2,1-2H3,(H,99,114)(H,100,115)(H,101,127)(H,102,120)(H,103,126)(H,104,122)(H,105,128)(H,106,125)(H,116,117)(H,118,119)(H4,93,94,97)(H4,95,96,98)(H2,107,108,132)(H,109,123,124)(H,110,121,129)/t51-,60-,61-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-/m0/s1

Standard InChI Key:  QUBBKFWMXILQNG-PTOJOEEUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873736

   ---

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: 1883.19

Molecular Weight (Monoisotopic): 1881.8120

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. Singh SS, Mattheolabakis G, Gu X, Withers S, Dahal A, Jois S..  (2021)  A grafted peptidomimetic for EGFR heterodimerization inhibition: Implications in NSCLC models.,  216  [PMID:33667849] [10.1016/j.ejmech.2021.113312]

Source

Source(1):

• Scientific Literature