ID: ALA5073513

Max Phase: Preclinical

Molecular Formula: C75H95N19O16S

Molecular Weight: 1550.77

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCOCCOCC(=O)O

Standard InChI:  InChI=1S/C75H95N19O16S/c76-54(36-43-11-2-1-3-12-43)64(100)94-59(37-44-19-20-45-13-4-5-14-46(45)35-44)66(102)88-41-62(97)90-56(16-8-28-84-71(77)78)67(103)92-58(18-10-30-86-73(81)82)69(105)93-57(17-9-29-85-72(79)80)68(104)91-55(65(101)83-31-32-107-33-34-108-42-63(98)99)15-6-7-27-87-74(111)89-47-21-24-51-50(38-47)70(106)110-75(51)52-25-22-48(95)39-60(52)109-61-40-49(96)23-26-53(61)75/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42,76H2,(H,83,101)(H,88,102)(H,90,97)(H,91,104)(H,92,103)(H,93,105)(H,94,100)(H,98,99)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)(H2,87,89,111)/t54-,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key:  JQMBFAHKTOKQFX-VKVONCCDSA-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: 1550.77

Molecular Weight (Monoisotopic): 1549.6925

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. Raju M, Kavarthapu R, Anbazhagan R, Hassan SA, Dufau ML..  (2021)  Blockade of GRTH/DDX25 Phosphorylation by Cyclic Peptides Provides an Avenue for Developing a Nonhormonal Male Contraceptive.,  64  (19.0): [PMID:34601876] [10.1021/acs.jmedchem.1c01201]

Source

Source(1):

• Scientific Literature