ID: ALA5219899

Max Phase: Preclinical

Molecular Formula: C62H93N17O24

Molecular Weight: 1460.52

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(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCN=[N+]=[N-])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/C62H93N17O24/c1-33(2)50(69-35(4)80)60(94)78-23-10-14-46(78)59(93)73-41-13-7-5-6-12-40(71-57(91)43(29-36-15-17-37(18-16-36)79(99)100)75-55(89)42(72-53(41)87)19-20-47(63)81)54(88)76-45(31-49(83)84)56(90)68-34(3)52(86)74-44(30-38(61(95)96)62(97)98)58(92)70-39(51(64)85)11-8-9-21-66-48(82)32-103-28-27-102-26-25-101-24-22-67-77-65/h15-18,33-34,38-46,50H,5-14,19-32H2,1-4H3,(H2,63,81)(H2,64,85)(H,66,82)(H,68,90)(H,69,80)(H,70,92)(H,71,91)(H,72,87)(H,73,93)(H,74,86)(H,75,89)(H,76,88)(H,83,84)(H,95,96)(H,97,98)/t34-,39-,40-,41+,42-,43-,44-,45-,46-,50-/m0/s1

Standard InChI Key:  RIKKEQSIXYGGEP-REZUWARBSA-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: 1460.52

Molecular Weight (Monoisotopic): 1459.6579

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