ID: ALA4207516

Max Phase: Preclinical

Molecular Formula: C49H67N9O14

Molecular Weight: 1006.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N2[C@H](OC)CC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)O[C@@H]1C

Standard InChI:  InChI=1S/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)43(64)56-41-29(4)72-49(70)28(3)52-45(66)37(26-31-13-15-32(60)16-14-31)57(5)47(68)35(25-30-11-9-8-10-12-30)55-44(65)36-19-22-40(71-6)58(36)48(69)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,65)(H,56,64)/b27-7+/t28-,29+,33-,34-,35-,36-,37-,40+,41-/m0/s1

Standard InChI Key:  HCNWTASKWLYYJZ-TTYFGDPKSA-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: 1006.12

Molecular Weight (Monoisotopic): 1005.4807

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. Yang L, Li H, Wu P, Mahal A, Xue J, Xu L, Wei X..  (2018)  Dinghupeptins A-D, Chymotrypsin Inhibitory Cyclodepsipeptides Produced by a Soil-Derived Streptomyces.,  81  (9): [PMID:30222343] [10.1021/acs.jnatprod.7b01009]

Source

Source(1):

• Scientific Literature