ID: ALA3979628

Max Phase: Preclinical

Molecular Formula: C52H94N20O10

Molecular Weight: 1159.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C52H94N20O10/c1-5-6-17-35(45(77)72-41(30(2)3)48(80)71-39(26-32-15-8-7-9-16-32)46(78)69-38(49(81)82)21-14-25-63-52(58)59)66-43(75)36(19-12-23-61-50(54)55)68-47(79)40(27-33-28-60-29-64-33)70-44(76)37(20-13-24-62-51(56)57)67-42(74)34(65-31(4)73)18-10-11-22-53/h28-30,32,34-41H,5-27,53H2,1-4H3,(H,60,64)(H,65,73)(H,66,75)(H,67,74)(H,68,79)(H,69,78)(H,70,76)(H,71,80)(H,72,77)(H,81,82)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63)/t34-,35-,36-,37-,38-,39?,40-,41-/m0/s1

Standard InChI Key:  BOZMNRGZCPXXRF-GCAPNOEVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1159.45

Molecular Weight (Monoisotopic): 1158.7462

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. Judge RA, Zhu H, Upadhyay AK, Bodelle PM, Hutchins CW, Torrent M, Marin VL, Yu W, Vedadi M, Li F, Brown PJ, Pappano WN, Sun C, Petros AM..  (2016)  Turning a Substrate Peptide into a Potent Inhibitor for the Histone Methyltransferase SETD8.,  7  (12): [PMID:27994746] [10.1021/acsmedchemlett.6b00303]

Source

Source(1):

• Scientific Literature