ID: ALA2206678

Max Phase: Preclinical

Molecular Formula: C42H71ClN6O5

Molecular Weight: 739.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCNC(=O)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O)C(C)C.Cl

Standard InChI:  InChI=1S/C42H70N6O5.ClH/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33;/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51);1H/t34-,35+,36+,37-,38+;/m1./s1

Standard InChI Key:  YVUYRIVSUNUZLB-ARIFJDPYSA-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: 739.06

Molecular Weight (Monoisotopic): 738.5408

AlogP: 5.06

#Rotatable Bonds: 18

Polar Surface Area: 125.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 6.90

CX LogP: 5.35

CX LogD: 5.24

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.18

Np Likeness Score: 0.03

References

1. Calugi C, Trabocchi A, De Bernardis F, Arancia S, Navarra P, Cauda R, Cassone A, Guarna A..  (2012)  Bicyclic peptidomimetics targeting secreted aspartic protease 2 (SAP2) from Candida albicans reveal a constrained inhibitory chemotype.,  20  (24): [PMID:23123016] [10.1016/j.bmc.2012.09.031]

Source

Source(1):

• Scientific Literature