(2S,4R)-1-((S)-2-(4-(4-(3-(4-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-3-oxopropyl)-1H-1,2,3-triazol-1-yl)butanamido)-3,3-dimethylbutanoyl)-4-hydroxyN-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5076946

Chembl Id: CHEMBL5076946

PubChem CID: 166626668

Max Phase: Preclinical

Molecular Formula: C51H58FN11O7S

Molecular Weight: 988.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCn2cc(CCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C51H58FN11O7S/c1-31-45(71-30-54-31)34-14-11-32(12-15-34)27-53-48(68)42-26-36(64)29-63(42)50(70)46(51(2,3)4)55-43(65)10-7-19-62-28-35(56-59-62)16-18-44(66)60-20-22-61(23-21-60)49(69)39-24-33(13-17-40(39)52)25-41-37-8-5-6-9-38(37)47(67)58-57-41/h5-6,8-9,11-15,17,24,28,30,36,42,46,64H,7,10,16,18-23,25-27,29H2,1-4H3,(H,53,68)(H,55,65)(H,58,67)/t36-,42+,46-/m1/s1

Standard InChI Key:  PFLRLBUQDAHKED-YPLFIJBFSA-N

Alternative Forms

1. Parent:

   

   ALA5076946

   ---

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: 988.16

Molecular Weight (Monoisotopic): 987.4225

AlogP: 4.18

#Rotatable Bonds: 16

Polar Surface Area: 228.71

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: 2.65

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 6

Heavy Atoms: 71

QED Weighted: 0.11

Np Likeness Score: -1.23

References

1. Zheng M, Huo J, Gu X, Wang Y, Wu C, Zhang Q, Wang W, Liu Y, Liu Y, Zhou X, Chen L, Zhou Y, Li H..  (2021)  Rational Design and Synthesis of Novel Dual PROTACs for Simultaneous Degradation of EGFR and PARP.,  64  (11.0): [PMID:34038131] [10.1021/acs.jmedchem.1c00649]

Source

Source(1):

• Scientific Literature