NA

ID: ALA4645245

PubChem CID: 156017886

Max Phase: Preclinical

Molecular Formula: C70H113N21O22S3

Molecular Weight: 1697.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C70H113N21O22S3/c1-33(2)24-41-61(104)84-45(63(106)75-36(6)56(74)99)28-115-22-17-52(97)88-30-87-31-89(32-88)53(98)18-23-116-29-46(82-57(100)35(5)71)65(108)81-43(26-92)69(112)90-19-10-13-48(90)67(110)86-55(39(9)93)70(113)91-20-11-12-47(91)66(109)77-37(7)58(101)83-44(27-114-21-16-51(87)96)64(107)76-38(8)59(102)85-54(34(3)4)68(111)78-40(14-15-49(72)94)60(103)80-42(25-50(73)95)62(105)79-41/h33-48,54-55,92-93H,10-32,71H2,1-9H3,(H2,72,94)(H2,73,95)(H2,74,99)(H,75,106)(H,76,107)(H,77,109)(H,78,111)(H,79,105)(H,80,103)(H,81,108)(H,82,100)(H,83,101)(H,84,104)(H,85,102)(H,86,110)/t35-,36-,37-,38-,39+,40-,41-,42-,43-,44-,45-,46-,47-,48-,54-,55-/m0/s1

Standard InChI Key:  CSMFTCBNWRPLFE-QFGBYBSMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4645245

   ---

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: 1697.00

Molecular Weight (Monoisotopic): 1695.7531

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