ID: ALA5070120

Max Phase: Preclinical

Molecular Formula: C50H62ClN9O7S2

Molecular Weight: 1000.69

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C(C)C2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H62ClN9O7S2/c1-27-31(5)69-49-40(27)42(34-15-17-36(51)18-16-34)56-41(45-58-57-32(6)60(45)49)28(2)46(63)52-19-22-66-20-10-21-67-25-39(62)55-44(50(7,8)9)48(65)59-24-37(61)23-38(59)47(64)54-29(3)33-11-13-35(14-12-33)43-30(4)53-26-68-43/h11-18,26,28-29,37-38,41,44,61H,10,19-25H2,1-9H3,(H,52,63)(H,54,64)(H,55,62)/t28?,29-,37+,38-,41?,44+/m0/s1

Standard InChI Key:  ATFKMIMIKSMBKM-ULBFMDRZSA-N

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

Properties

Molecular Weight: 1000.69

Molecular Weight (Monoisotopic): 999.3902

AlogP:

#Rotatable Bonds:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Bond AG, Craigon C, Chan KH, Testa A, Karapetsas A, Fasimoye R, Macartney T, Blow JJ, Alessi DR, Ciulli A..  (2021)  Development of BromoTag: A "Bump-and-Hole"-PROTAC System to Induce Potent, Rapid, and Selective Degradation of Tagged Target Proteins.,  64  (20.0): [PMID:34652918] [10.1021/acs.jmedchem.1c01532]

Source

Source(1):

• Scientific Literature