ID: ALA3427720

Max Phase: Preclinical

Molecular Formula: C64H100N24O13S

Molecular Weight: 1445.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ccc2cc(-n3cc(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)nn3)c(=O)oc2c1

Standard InChI:  InChI=1S/C64H100N24O13S/c1-5-87(6-2)40-20-18-38-33-49(61(100)101-50(38)34-40)88-35-39(85-86-88)19-25-52(91)78-42(13-9-28-74-62(68)69)55(94)77-36(3)54(93)79-43(12-7-8-27-65)56(95)80-44(14-10-29-75-63(70)71)57(96)81-45(15-11-30-76-64(72)73)58(97)83-47(26-31-102-4)60(99)82-46(23-24-51(66)90)59(98)84-48(53(67)92)32-37-16-21-41(89)22-17-37/h16-18,20-22,33-36,42-48,89H,5-15,19,23-32,65H2,1-4H3,(H2,66,90)(H2,67,92)(H,77,94)(H,78,91)(H,79,93)(H,80,95)(H,81,96)(H,82,99)(H,83,97)(H,84,98)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)/t36-,42-,43-,44-,45-,46-,47-,48-/m0/s1

Standard InChI Key:  RJDFZCGUCBCSPU-VUSFATCJSA-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: 1445.73

Molecular Weight (Monoisotopic): 1444.7622

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. Ferreira SZ, Carneiro HC, Lara HA, Alves RB, Resende JM, Oliveira HM, Silva LM, Santos DA, Freitas RP..  (2015)  Synthesis of a New Peptide-Coumarin Conjugate: A Potential Agent against Cryptococcosis.,  6  (3): [PMID:25815145] [10.1021/ml500393q]

Source

Source(1):

• Scientific Literature