NA

ID: ALA4648501

PubChem CID: 156020189

Max Phase: Preclinical

Molecular Formula: C77H98N18O19S3

Molecular Weight: 1675.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N2

Standard InChI:  InChI=1S/C77H98N18O19S3/c1-37(2)64-77(114)90-53(23-41-14-16-47(97)17-15-41)70(107)89-56(26-63(100)101)72(109)94-59(75(112)84-39(4)65(80)102)35-116-32-43-20-42-21-44(22-43)33-117-36-60(93-69(106)52(18-19-61(79)98)86-62(99)29-83-68(105)58(34-115-31-42)92-66(103)38(3)78)76(113)88-54(24-45-27-81-50-12-8-6-10-48(45)50)71(108)91-57(30-96)74(111)85-40(5)67(104)87-55(73(110)95-64)25-46-28-82-51-13-9-7-11-49(46)51/h6-17,20-22,27-28,37-40,52-60,64,81-82,96-97H,18-19,23-26,29-36,78H2,1-5H3,(H2,79,98)(H2,80,102)(H,83,105)(H,84,112)(H,85,111)(H,86,99)(H,87,104)(H,88,113)(H,89,107)(H,90,114)(H,91,108)(H,92,103)(H,93,106)(H,94,109)(H,95,110)(H,100,101)/t38-,39-,40-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1

Standard InChI Key:  SANUEMRCZZMMMK-IGGCGEFUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4648501

   ---

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: 1675.94

Molecular Weight (Monoisotopic): 1674.6418

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. Mudd GE, Brown A, Chen L, van Rietschoten K, Watcham S, Teufel DP, Pavan S, Lani R, Huxley P, Bennett GS..  (2020)  Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads.,  63  (8): [PMID:32202781] [10.1021/acs.jmedchem.9b02129]

Source

Source(1):

• Scientific Literature