ID: ALA5221082

Max Phase: Preclinical

Molecular Formula: C70H83FN14O23S

Molecular Weight: 1539.57

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C70H83FN14O23S/c1-32(2)58(77-34(4)86)67(105)85-22-8-12-50(85)66(104)75-31-54(90)79-45(19-20-53(72)89)61(99)82-46(24-35-9-7-10-36(71)23-35)63(101)84-49(30-57(95)96)65(103)83-47(28-55(91)92)62(100)76-33(3)60(98)81-48(29-56(93)94)64(102)80-44(59(73)97)11-5-6-21-74-69(109)78-37-13-16-41-40(25-37)68(106)108-70(41)42-17-14-38(87)26-51(42)107-52-27-39(88)15-18-43(52)70/h7,9-10,13-18,23,25-27,32-33,44-50,58,87-88H,5-6,8,11-12,19-22,24,28-31H2,1-4H3,(H2,72,89)(H2,73,97)(H,75,104)(H,76,100)(H,77,86)(H,79,90)(H,80,102)(H,81,98)(H,82,99)(H,83,103)(H,84,101)(H,91,92)(H,93,94)(H,95,96)(H2,74,78,109)/t33-,44-,45-,46-,47-,48-,49-,50-,58-/m0/s1

Standard InChI Key:  QBWRFKHHWQEROP-DJRMSAAUSA-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: 1539.57

Molecular Weight (Monoisotopic): 1538.5460

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