ID: ALA5175748

Max Phase: Preclinical

Molecular Formula: C56H77N13O15S

Molecular Weight: 1204.37

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C56H77N13O15S/c1-5-30(4)47-55(84)64-37(7-6-20-60-56(58)59)50(79)65-38(21-29(2)3)51(80)67-41(24-33-12-18-36(72)19-13-33)52(81)68-42(25-46(75)76)53(82)66-39(22-31-8-14-34(70)15-9-31)49(78)61-26-44(73)63-43(48(57)77)27-85-28-45(74)62-40(54(83)69-47)23-32-10-16-35(71)17-11-32/h8-19,29-30,37-43,47,70-72H,5-7,20-28H2,1-4H3,(H2,57,77)(H,61,78)(H,62,74)(H,63,73)(H,64,84)(H,65,79)(H,66,82)(H,67,80)(H,68,81)(H,69,83)(H,75,76)(H4,58,59,60)/t30-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1

Standard InChI Key:  BXSSTCWKLUTVAH-RIXNVFHZSA-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: 1204.37

Molecular Weight (Monoisotopic): 1203.5383

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. Fleming MC, Chiou LF, Tumbale PP, Droby GN, Lim J, Norris-Drouin JL, Williams JG, Pearce KH, Williams RS, Vaziri C, Bowers AA..  (2022)  Discovery and Structural Basis of the Selectivity of Potent Cyclic Peptide Inhibitors of MAGE-A4.,  65  (10.0): [PMID:35522528] [10.1021/acs.jmedchem.2c00185]

Source

Source(1):

• Scientific Literature