ID: ALA4212420

Max Phase: Preclinical

Molecular Formula: C48H65N9O13

Molecular Weight: 976.10

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)N2CCC[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/C48H65N9O13/c1-6-27(2)41(62)52-33(18-20-38(49)60)42(63)55-40-29(4)70-48(69)28(3)51-44(65)37(26-31-14-16-32(59)17-15-31)56(5)46(67)35(25-30-11-8-7-9-12-30)54-43(64)36-13-10-23-57(36)47(68)34(53-45(40)66)19-21-39(61)50-22-24-58/h6-9,11-12,14-17,28-29,33-37,40,58-59H,10,13,18-26H2,1-5H3,(H2,49,60)(H,50,61)(H,51,65)(H,52,62)(H,53,66)(H,54,64)(H,55,63)/b27-6+/t28-,29+,33-,34-,35-,36-,37-,40-/m0/s1

Standard InChI Key:  UQTUSZDBRXRPQR-ITMWRFERSA-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: 976.10

Molecular Weight (Monoisotopic): 975.4702

AlogP: -1.50

#Rotatable Bonds: 16

Polar Surface Area: 325.07

Molecular Species: NEUTRAL

HBA: 13

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: -1.69

CX LogD: -1.69

Aromatic Rings: 2

Heavy Atoms: 70

QED Weighted: 0.07

Np Likeness Score: 0.90

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