ID: ALA2048831

Max Phase: Preclinical

Molecular Formula: C40H48N10O13

Molecular Weight: 876.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)CN

Standard InChI:  InChI=1S/C40H48N10O13/c1-19(44-39(61)46-27(38(59)60)15-22-17-42-25-10-5-4-9-24(22)25)34(56)48-31(20(2)49(3)36(58)26(45-30(53)16-41)14-21-7-6-8-23(51)13-21)35(57)43-18-28-32(54)33(55)37(63-28)50-12-11-29(52)47-40(50)62/h4-13,17-20,26-27,31-33,37,42,51,54-55H,14-16,41H2,1-3H3,(H,43,57)(H,45,53)(H,48,56)(H,59,60)(H2,44,46,61)(H,47,52,62)/b28-18-/t19-,20-,26-,27-,31+,32+,33+,37+/m0/s1

Standard InChI Key:  KKQKZKYDFYJKJR-BUUJCHIHSA-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: 876.88

Molecular Weight (Monoisotopic): 876.3402

AlogP: -2.67

#Rotatable Bonds: 17

Polar Surface Area: 352.63

Molecular Species: ACID

HBA: 14

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.89

CX Basic pKa: 7.82

CX LogP: -5.42

CX LogD: -5.55

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: 0.06

References

1. Okamoto K, Sakagami M, Feng F, Takahashi F, Uotani K, Togame H, Takemoto H, Ichikawa S, Matsuda A..  (2012)  Synthesis of pacidamycin analogues via an Ugi-multicomponent reaction.,  22  (14): [PMID:22677318] [10.1016/j.bmcl.2012.05.050]

Source

Source(1):

• Scientific Literature