ID: ALA5196526

Max Phase: Preclinical

Molecular Formula: C62H88N20O18S

Molecular Weight: 1433.58

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C62H88N20O18S/c1-29(2)22-40(72-47(87)20-17-39(60(99)100)75-50(88)32-9-11-33(12-10-32)69-25-34-26-70-49-48(71-34)58(96)82-62(67)81-49)53(91)79-43(27-83)56(94)80-44(28-101)57(95)74-37(16-19-46(64)86)52(90)77-41(23-30(3)4)54(92)78-42(24-31-7-13-35(84)14-8-31)55(93)73-36(15-18-45(63)85)51(89)76-38(59(97)98)6-5-21-68-61(65)66/h7-14,26,29-30,36-44,69,83-84,101H,5-6,15-25,27-28H2,1-4H3,(H2,63,85)(H2,64,86)(H,72,87)(H,73,93)(H,74,95)(H,75,88)(H,76,89)(H,77,90)(H,78,92)(H,79,91)(H,80,94)(H,97,98)(H,99,100)(H4,65,66,68)(H3,67,70,81,82,96)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  KZDPKYGZZABUOE-FSLKYBNLSA-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: 1433.58

Molecular Weight (Monoisotopic): 1432.6306

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. Marverti G, Marraccini C, Martello A, D'Arca D, Pacifico S, Guerrini R, Spyrakis F, Gozzi G, Lauriola A, Santucci M, Cannazza G, Tagliazucchi L, Cazzato AS, Losi L, Ferrari S, Ponterini G, Costi MP..  (2021)  Folic Acid-Peptide Conjugates Combine Selective Cancer Cell Internalization with Thymidylate Synthase Dimer Interface Targeting.,  64  (6.0): [PMID:33710891] [10.1021/acs.jmedchem.0c02107]

Source

Source(1):

• Scientific Literature