ID: ALA5209211

Max Phase: Preclinical

Molecular Formula: C42H62N10O11

Molecular Weight: 883.02

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C42H62N10O11/c1-6-23(4)35(47-24(5)53)41(63)48-29(8-7-17-46-42(44)45)37(59)50-31(18-22(2)3)38(60)51-32(20-26-11-15-28(55)16-12-26)39(61)52-33(21-34(56)57)40(62)49-30(36(43)58)19-25-9-13-27(54)14-10-25/h9-16,22-23,29-33,35,54-55H,6-8,17-21H2,1-5H3,(H2,43,58)(H,47,53)(H,48,63)(H,49,62)(H,50,59)(H,51,60)(H,52,61)(H,56,57)(H4,44,45,46)/t23-,29-,30-,31-,32-,33-,35-/m0/s1

Standard InChI Key:  ALNUNXUNPVUFLE-QCWCKYNFSA-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: 883.02

Molecular Weight (Monoisotopic): 882.4600

AlogP: -0.87

#Rotatable Bonds: 26

Polar Surface Area: 357.35

Molecular Species: ZWITTERION

HBA: 11

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.95

CX Basic pKa: 11.49

CX LogP: -2.16

CX LogD: -2.16

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.03

Np Likeness Score: 0.19

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