ID: ALA4518093

Max Phase: Preclinical

Molecular Formula: C48H82N18O11

Molecular Weight: 1087.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C48H82N18O11/c1-4-26(2)34(44(73)59-27(3)39(52)69)62-42(71)30(12-7-17-55-48(53)54)60-41(70)29(11-5-6-16-49)61-43(72)31-13-9-21-65(31)45(74)32-14-8-19-64(32)20-10-18-63(22-15-28(50)47(75)76)23-33-36(67)37(68)46(77-33)66-25-58-35-38(51)56-24-57-40(35)66/h24-34,36-37,46,67-68H,4-23,49-50H2,1-3H3,(H2,52,69)(H,59,73)(H,60,70)(H,61,72)(H,62,71)(H,75,76)(H2,51,56,57)(H4,53,54,55)/t26-,27-,28-,29-,30-,31-,32-,33+,34-,36+,37+,46+/m0/s1

Standard InChI Key:  SRDZGAINBRYGQH-VZMVMXEKSA-N

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

Properties

Molecular Weight: 1087.30

Molecular Weight (Monoisotopic): 1086.6410

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. Chen D, Dong G, Noinaj N, Huang R..  (2019)  Discovery of Bisubstrate Inhibitors for Protein N-Terminal Methyltransferase 1.,  62  (7): [PMID:30883119] [10.1021/acs.jmedchem.9b00206]

Source

Source(1):

• Scientific Literature