ID: ALA1213331

Max Phase: Preclinical

Molecular Formula: C40H67N9O13

Molecular Weight: 882.03

Molecule Type: Small molecule

Representations

Synonyms (1): Dentigerumycin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](C)C(=O)N3NCCC[C@@H]3C(=O)N3NC[C@@H](O)C[C@H]3C(=O)N[C@@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1CC

Standard InChI:  InChI=1S/C40H67N9O13/c1-8-12-24-15-16-40(59,62-29(24)9-2)39(7,58)38(57)45-30-31(21(3)4)61-37(56)22(5)44-32(51)28-19-25(50)20-43-48(28)34(53)26-13-10-17-41-46(26)33(52)23(6)49(60)35(54)27-14-11-18-42-47(27)36(30)55/h21-31,41-43,50,58-60H,8-20H2,1-7H3,(H,44,51)(H,45,57)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,39+,40+/m0/s1

Standard InChI Key:  BJUCZDYVLAQTFF-NABKGELOSA-N

Molecule Features

Natural Product: Yes

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: 882.03

Molecular Weight (Monoisotopic): 881.4858

AlogP: -1.93

#Rotatable Bonds: 7

Polar Surface Area: 291.98

Molecular Species: NEUTRAL

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.67

CX Basic pKa: 4.27

CX LogP: -1.28

CX LogD: -1.46

Aromatic Rings: 0

Heavy Atoms: 62

QED Weighted: 0.10

Np Likeness Score: 1.14

References

1. Oh DC, Poulsen M, Currie CR, Clardy J..  (2009)  Dentigerumycin: a bacterial mediator of an ant-fungus symbiosis.,  5  (6): [PMID:19330011] [10.1038/nchembio.159]

Source

Source(1):

• Scientific Literature