ID: ALA5219642

Max Phase: Preclinical

Molecular Formula: C48H68N12O19

Molecular Weight: 1117.14

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C

Standard InChI:  InChI=1S/C48H68N12O19/c1-22(2)37(52-24(4)61)46(73)59-18-8-11-34(59)45(72)55-29-10-7-5-6-9-28(41(68)58-33(21-36(63)64)43(70)51-23(3)39(66)56-31(38(50)65)20-27(47(74)75)48(76)77)53-44(71)32(19-25-12-14-26(15-13-25)60(78)79)57-42(69)30(54-40(29)67)16-17-35(49)62/h12-15,22-23,27-34,37H,5-11,16-21H2,1-4H3,(H2,49,62)(H2,50,65)(H,51,70)(H,52,61)(H,53,71)(H,54,67)(H,55,72)(H,56,66)(H,57,69)(H,58,68)(H,63,64)(H,74,75)(H,76,77)/t23-,28-,29-,30-,31-,32-,33-,34-,37-/m0/s1

Standard InChI Key:  UWUBSFPMKFWHGU-SMLZLRLCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1117.14

Molecular Weight (Monoisotopic): 1116.4724

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. Krzyzanowski A, Esser LM, Willaume A, Prudent R, Peter C, 't Hart P, Waldmann H..  (2022)  Development of Macrocyclic PRMT5-Adaptor Protein Interaction Inhibitors.,  65  (22.0): [PMID:36378254] [10.1021/acs.jmedchem.2c01273]

Source

Source(1):

• Scientific Literature