ID: ALA4217798

Max Phase: Preclinical

Molecular Formula: C48H65N9O14

Molecular Weight: 992.10

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)N[C@H]2CC[C@@H](O)N(C2=O)[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/C48H65N9O14/c1-6-26(2)41(63)52-32(16-19-37(49)60)43(65)55-40-28(4)71-48(70)27(3)51-44(66)35(24-30-12-14-31(59)15-13-30)56(5)47(69)36(25-29-10-8-7-9-11-29)57-39(62)21-18-34(46(57)68)54-42(64)33(53-45(40)67)17-20-38(61)50-22-23-58/h6-15,27-28,32-36,39-40,58-59,62H,16-25H2,1-5H3,(H2,49,60)(H,50,61)(H,51,66)(H,52,63)(H,53,67)(H,54,64)(H,55,65)/b26-6+/t27-,28+,32-,33-,34-,35-,36-,39+,40-/m0/s1

Standard InChI Key:  QWIPLKRRZPLLFU-VHRUOTHWSA-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: 992.10

Molecular Weight (Monoisotopic): 991.4651

AlogP: -2.18

#Rotatable Bonds: 16

Polar Surface Area: 345.30

Molecular Species: NEUTRAL

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: -2.28

CX LogD: -2.28

Aromatic Rings: 2

Heavy Atoms: 71

QED Weighted: 0.06

Np Likeness Score: 0.97

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