ID: ALA4239377

Max Phase: Preclinical

Molecular Formula: C43H70N12O12S

Molecular Weight: 979.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)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/C43H70N12O12S/c1-22(2)17-26(44)35(59)53-31(20-56)39(63)54-32(21-68)41(65)55-16-6-8-33(55)40(64)52-29(18-23(3)4)37(61)51-30(19-24-9-11-25(57)12-10-24)38(62)49-27(13-14-34(45)58)36(60)50-28(42(66)67)7-5-15-48-43(46)47/h9-12,22-23,26-33,56-57,68H,5-8,13-21,44H2,1-4H3,(H2,45,58)(H,49,62)(H,50,60)(H,51,61)(H,52,64)(H,53,59)(H,54,63)(H,66,67)(H4,46,47,48)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  MBKNAEYPJOITMB-DKTXOJPGSA-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: 979.17

Molecular Weight (Monoisotopic): 978.4957

AlogP: -3.21

#Rotatable Bonds: 29

Polar Surface Area: 403.68

Molecular Species: ZWITTERION

HBA: 14

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.90

CX Basic pKa: 11.71

CX LogP: -5.13

CX LogD: -5.72

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: 0.17

References

1. Saxena P, Severi L, Santucci M, Taddia L, Ferrari S, Luciani R, Marverti G, Marraccini C, Tondi D, Mor M, Scalvini L, Vitiello S, Losi L, Fonda S, Pacifico S, Guerrini R, D'Arca D, Ponterini G, Costi MP..  (2018)  Conformational Propensity and Biological Studies of Proline Mutated LR Peptides Inhibiting Human Thymidylate Synthase and Ovarian Cancer Cell Growth.,  61  (16): [PMID:30035541] [10.1021/acs.jmedchem.7b01699]

Source

Source(1):

• Scientific Literature