ID: ALA5093951

Max Phase: Preclinical

Molecular Formula: C72H78N10O21S

Molecular Weight: 1451.53

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C72H78N10O21S/c83-45-16-19-49-57(36-45)102-58-37-46(84)17-20-50(58)72(49)48-18-15-44(35-47(48)70(99)103-72)76-71(104)74-27-7-6-12-51-64(93)73-28-29-100-30-31-101-39-60(86)78-56(33-40-8-2-1-3-9-40)69(98)82-55(34-41-13-14-42-10-4-5-11-43(42)32-41)65(94)75-38-59(85)77-52(21-24-61(87)88)66(95)80-54(23-26-63(91)92)68(97)81-53(67(96)79-51)22-25-62(89)90/h1-5,8-11,13-20,32,35-37,51-56,83-84H,6-7,12,21-31,33-34,38-39H2,(H,73,93)(H,75,94)(H,77,85)(H,78,86)(H,79,96)(H,80,95)(H,81,97)(H,82,98)(H,87,88)(H,89,90)(H,91,92)(H2,74,76,104)/t51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  GZDKRXHDQZNCJM-FMBXVYBVSA-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: 1451.53

Molecular Weight (Monoisotopic): 1450.5064

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